tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(4R,5R)-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4-carbonyl]amino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-17-[(1R)-1-hydroxyethyl]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate

C179H300N36O54 — CID 168800669

IUPACtert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(4R,5R)-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4-carbonyl]amino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-17-[(1R)-1-hydroxyethyl]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate
SMILESC#CCOCCOCCOCCOCCN1CCN(CCCC2O[C@@H](C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H]3CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC3=O)[C@@H](C)O)[C@H](C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H]3CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC3=O)[C@@H](C)O)O2)CC1
InChIInChI=1S/C179H300N36O54/c1-42-45-58-111(136(220)196-123(71-83-190-168(252)268-178(36,37)38)148(232)212-132(107(10)218)156(240)202-119(67-79-186-164(248)264-174(24,25)26)142(226)192-113-61-73-180-154(238)130(105(8)216)210-146(230)121(69-81-188-166(250)266-176(30,31)32)198-140(224)115(63-75-182-160(244)260-170(12,13)14)200-150(234)125(99-103(4)5)206-152(236)127(101-109-54-49-47-50-55-109)208-144(228)117(194-138(113)222)65-77-184-162(246)262-172(18,19)20)204-158(242)134-135(259-129(258-134)60-53-85-214-86-88-215(89-87-214)90-92-255-94-96-257-98-97-256-95-93-254-91-44-3)159(243)205-112(59-46-43-2)137(221)197-124(72-84-191-169(253)269-179(39,40)41)149(233)213-133(108(11)219)157(241)203-120(68-80-187-165(249)265-175(27,28)29)143(227)193-114-62-74-181-155(239)131(106(9)217)211-147(231)122(70-82-189-167(251)267-177(33,34)35)199-141(225)116(64-76-183-161(245)261-171(15,16)17)201-151(235)126(100-104(6)7)207-153(237)128(102-110-56-51-48-52-57-110)209-145(229)118(195-139(114)223)66-78-185-163(247)263-173(21,22)23/h3,47-52,54-57,103-108,111-135,216-219H,42-43,45-46,53,58-102H2,1-2,4-41H3,(H,180,238)(H,181,239)(H,182,244)(H,183,245)(H,184,246)(H,185,247)(H,186,248)(H,187,249)(H,188,250)(H,189,251)(H,190,252)(H,191,253)(H,192,226)(H,193,227)(H,194,222)(H,195,223)(H,196,220)(H,197,221)(H,198,224)(H,199,225)(H,200,234)(H,201,235)(H,202,240)(H,203,241)(H,204,242)(H,205,243)(H,206,236)(H,207,237)(H,208,228)(H,209,229)(H,210,230)(H,211,231)(H,212,232)(H,213,233)/t105-,106-,107-,108-,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127-,128-,130+,131+,132+,133+,134-,135-/m1/s1
InChIKeyFMDQRUSFCMGDMG-XHRIZVGHSA-N
MW3820.57 g/mol
LogP0.53
Rot. Bonds85

About tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(4R,5R)-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4-carbonyl]amino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-17-[(1R)-1-hydroxyethyl]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate

tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(4R,5R)-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4-carbonyl]amino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-17-[(1R)-1-hydroxyethyl]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate (PubChem CID 168800669) has the molecular formula C179H300N36O54 and a molecular weight of 3820.57 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(4R,5R)-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4-carbonyl]amino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-17-[(1R)-1-hydroxyethyl]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(4R,5R)-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4-carbonyl]amino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-17-[(1R)-1-hydroxyethyl]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate
PubChem CID168800669
Molecular FormulaC179H300N36O54
Molecular Weight3820.57 g/mol
Exact Mass3818.18
IUPAC Nametert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(4R,5R)-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4-carbonyl]amino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-17-[(1R)-1-hydroxyethyl]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate
SMILESC#CCOCCOCCOCCOCCN1CCN(CCCC2O[C@@H](C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H]3CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC3=O)[C@@H](C)O)[C@H](C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H]3CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC3=O)[C@@H](C)O)O2)CC1
InChIInChI=1S/C179H300N36O54/c1-42-45-58-111(136(220)196-123(71-83-190-168(252)268-178(36,37)38)148(232)212-132(107(10)218)156(240)202-119(67-79-186-164(248)264-174(24,25)26)142(226)192-113-61-73-180-154(238)130(105(8)216)210-146(230)121(69-81-188-166(250)266-176(30,31)32)198-140(224)115(63-75-182-160(244)260-170(12,13)14)200-150(234)125(99-103(4)5)206-152(236)127(101-109-54-49-47-50-55-109)208-144(228)117(194-138(113)222)65-77-184-162(246)262-172(18,19)20)204-158(242)134-135(259-129(258-134)60-53-85-214-86-88-215(89-87-214)90-92-255-94-96-257-98-97-256-95-93-254-91-44-3)159(243)205-112(59-46-43-2)137(221)197-124(72-84-191-169(253)269-179(39,40)41)149(233)213-133(108(11)219)157(241)203-120(68-80-187-165(249)265-175(27,28)29)143(227)193-114-62-74-181-155(239)131(106(9)217)211-147(231)122(70-82-189-167(251)267-177(33,34)35)199-141(225)116(64-76-183-161(245)261-171(15,16)17)201-151(235)126(100-104(6)7)207-153(237)128(102-110-56-51-48-52-57-110)209-145(229)118(195-139(114)223)66-78-185-163(247)263-173(21,22)23/h3,47-52,54-57,103-108,111-135,216-219H,42-43,45-46,53,58-102H2,1-2,4-41H3,(H,180,238)(H,181,239)(H,182,244)(H,183,245)(H,184,246)(H,185,247)(H,186,248)(H,187,249)(H,188,250)(H,189,251)(H,190,252)(H,191,253)(H,192,226)(H,193,227)(H,194,222)(H,195,223)(H,196,220)(H,197,221)(H,198,224)(H,199,225)(H,200,234)(H,201,235)(H,202,240)(H,203,241)(H,204,242)(H,205,243)(H,206,236)(H,207,237)(H,208,228)(H,209,229)(H,210,230)(H,211,231)(H,212,232)(H,213,233)/t105-,106-,107-,108-,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127-,128-,130+,131+,132+,133+,134-,135-/m1/s1
InChIKeyFMDQRUSFCMGDMG-XHRIZVGHSA-N
XLogP0.53
TPSA1224.48 Ų
H-Bond Donors38
H-Bond Acceptors56
Rotatable Bonds85
Heavy Atoms269
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003820.57
LogP ≤ 50.53
H-Bond Donors ≤ 538
H-Bond Acceptors ≤ 1056

Analyze tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(4R,5R)-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4-carbonyl]amino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-17-[(1R)-1-hydroxyethyl]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

(4R,5R)-4-N,5-N-bis[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4,5-dicarboxamide
CID 168800642
tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]octanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate
CID 168800603
tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate
CID 168800640
tert-butyl N-[(3S)-3-[[(2S)-2-aminooctanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-1-[[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-8-[(1R)-1-hydroxyethyl]-2,5,16-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamate
CID 168800608
(3S,4S)-3-N,4-N-bis[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]pyrrolidine-3,4-dicarboxamide
CID 168800658
(3S,4S)-3-N,4-N-bis[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-1-[[(2R)-3-hydroxy-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]pyrrolidine-3,4-dicarboxamide
CID 168764954
tert-butyl 3-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1S)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-4-[3-(2,2-dimethylbutanoyloxy)propanoyl]piperazine-1-carboxylate
CID 130456078
tert-butyl 3-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-4-[3-(2,2-dimethylbutanoyloxy)propanoyl]piperazine-1-carboxylate
CID 121446611
(3S,4S)-3-N,4-N-bis[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]pyrrolidine-3,4-dicarboxamide
CID 168764949
benzyl N-[2-[(2S,5R,8S,11S,14S,17R,22S)-5-benzyl-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate
CID 22834983
tert-butyl N-[2-[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-21-[[(2S)-2-[[(3R)-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(1R)-1-hydroxyethyl]-9,18-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-6-yl]ethyl]carbamate
CID 145435488
2-methylpentan-2-yl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-4-oxobutanoate
CID 121446608

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(4R,5R)-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4-carbonyl]amino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-17-[(1R)-1-hydroxyethyl]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(4R,5R)-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4-carbonyl]amino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-17-[(1R)-1-hydroxyethyl]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate (CID 168800669) is tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(4R,5R)-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4-carbonyl]amino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-17-[(1R)-1-hydroxyethyl]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(4R,5R)-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4-carbonyl]amino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-17-[(1R)-1-hydroxyethyl]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(4R,5R)-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4-carbonyl]amino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-17-[(1R)-1-hydroxyethyl]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate is C#CCOCCOCCOCCOCCN1CCN(CCCC2O[C@@H](C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H]3CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC3=O)[C@@H](C)O)[C@H](C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H]3CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC3=O)[C@@H](C)O)O2)CC1.
What is the InChIKey of tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(4R,5R)-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4-carbonyl]amino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-17-[(1R)-1-hydroxyethyl]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate?
The InChIKey is FMDQRUSFCMGDMG-XHRIZVGHSA-N. The full InChI is InChI=1S/C179H300N36O54/c1-42-45-58-111(136(220)196-123(71-83-190-168(252)268-178(36,37)38)148(232)212-132(107(10)218)156(240)202-119(67-79-186-164(248)264-174(24,25)26)142(226)192-113-61-73-180-154(238)130(105(8)216)210-146(230)121(69-81-188-166(250)266-176(30,31)32)198-140(224)115(63-75-182-160(244)260-170(12,13)14)200-150(234)125(99-103(4)5)206-152(236)127(101-109-54-49-47-50-55-109)208-144(228)117(194-138(113)222)65-77-184-162(246)262-172(18,19)20)204-158(242)134-135(259-129(258-134)60-53-85-214-86-88-215(89-87-214)90-92-255-94-96-257-98-97-256-95-93-254-91-44-3)159(243)205-112(59-46-43-2)137(221)197-124(72-84-191-169(253)269-179(39,40)41)149(233)213-133(108(11)219)157(241)203-120(68-80-187-165(249)265-175(27,28)29)143(227)193-114-62-74-181-155(239)131(106(9)217)211-147(231)122(70-82-189-167(251)267-177(33,34)35)199-141(225)116(64-76-183-161(245)261-171(15,16)17)201-151(235)126(100-104(6)7)207-153(237)128(102-110-56-51-48-52-57-110)209-145(229)118(195-139(114)223)66-78-185-163(247)263-173(21,22)23/h3,47-52,54-57,103-108,111-135,216-219H,42-43,45-46,53,58-102H2,1-2,4-41H3,(H,180,238)(H,181,239)(H,182,244)(H,183,245)(H,184,246)(H,185,247)(H,186,248)(H,187,249)(H,188,250)(H,189,251)(H,190,252)(H,191,253)(H,192,226)(H,193,227)(H,194,222)(H,195,223)(H,196,220)(H,197,221)(H,198,224)(H,199,225)(H,200,234)(H,201,235)(H,202,240)(H,203,241)(H,204,242)(H,205,243)(H,206,236)(H,207,237)(H,208,228)(H,209,229)(H,210,230)(H,211,231)(H,212,232)(H,213,233)/t105-,106-,107-,108-,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127-,128-,130+,131+,132+,133+,134-,135-/m1/s1.
What are the key properties of tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(4R,5R)-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4-carbonyl]amino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-17-[(1R)-1-hydroxyethyl]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate?
tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(4R,5R)-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4-carbonyl]amino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-17-[(1R)-1-hydroxyethyl]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate has a molecular weight of 3820.57 g/mol, XLogP of 0.53, 85 rotatable bonds, 38 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2S,5R,8S,11S,14S,17S,22S)-5-benzyl-22-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(4R,5R)-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-2-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]-1,3-dioxolane-4-carbonyl]amino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-17-[(1R)-1-hydroxyethyl]-11,14-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethyl]carbamate is sourced from PubChem (CID 168800669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).