(3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-6-carbamimidamidohexanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C172H256N44O41 — CID 73345651

IUPAC(3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-6-carbamimidamidohexanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C
InChIInChI=1S/C172H256N44O41/c1-86(2)64-116(193-132(224)81-186-144(230)94(17)190-151(237)117(65-87(3)4)199-149(235)113(51-37-61-182-171(178)256)195-155(241)122(74-108-78-180-85-189-108)204-168(254)142(97(20)220)214-166(252)139(92(13)14)210-158(244)121(192-98(21)221)72-107-77-184-110-48-31-30-47-109(107)110)153(239)200-118(66-88(5)6)154(240)207-126(84-218)160(246)196-114(52-38-62-183-172(179)257)150(236)206-125(83-217)146(232)187-79-131(223)185-80-133(225)208-137(90(9)10)165(251)211-138(91(11)12)164(250)197-112(50-34-36-60-181-170(176)177)147(233)194-111(49-33-35-59-173)148(234)202-123(75-130(174)222)156(242)201-120(71-101-56-58-103-43-26-28-45-105(103)68-101)157(243)212-140(93(15)16)169(255)215-63-39-54-128(215)161(247)213-141(96(19)219)167(253)205-124(76-135(227)228)159(245)209-136(89(7)8)163(249)188-82-134(226)216-127-53-32-29-46-106(127)73-129(216)162(248)203-119(69-99-40-23-22-24-41-99)152(238)191-95(18)145(231)198-115(143(175)229)70-100-55-57-102-42-25-27-44-104(102)67-100/h22-28,30-31,40-45,47-48,55-58,67-68,77-78,85-97,106,111-129,136-142,184,217-220H,29,32-39,46,49-54,59-66,69-76,79-84,173H2,1-21H3,(H2,174,222)(H2,175,229)(H,180,189)(H,185,223)(H,186,230)(H,187,232)(H,188,249)(H,190,237)(H,191,238)(H,192,221)(H,193,224)(H,194,233)(H,195,241)(H,196,246)(H,197,250)(H,198,231)(H,199,235)(H,200,239)(H,201,242)(H,202,234)(H,203,248)(H,204,254)(H,205,253)(H,206,236)(H,207,240)(H,208,225)(H,209,245)(H,210,244)(H,211,251)(H,212,243)(H,213,247)(H,214,252)(H,227,228)(H4,176,177,181)(H3,178,182,256)(H3,179,183,257)/t94-,95-,96+,97+,106?,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127?,128-,129-,136-,137-,138-,139-,140-,141-,142-/m0/s1
InChIKeyZFUNKELREJJNGB-USSMKBLBSA-N
MW3596.21 g/mol
LogP-7.81
Rot. Bonds106

About (3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-6-carbamimidamidohexanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-6-carbamimidamidohexanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 73345651) has the molecular formula C172H256N44O41 and a molecular weight of 3596.21 g/mol. Its IUPAC name is (3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-6-carbamimidamidohexanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-6-carbamimidamidohexanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID73345651
Molecular FormulaC172H256N44O41
Molecular Weight3596.21 g/mol
Exact Mass3593.93
IUPAC Name(3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-6-carbamimidamidohexanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C
InChIInChI=1S/C172H256N44O41/c1-86(2)64-116(193-132(224)81-186-144(230)94(17)190-151(237)117(65-87(3)4)199-149(235)113(51-37-61-182-171(178)256)195-155(241)122(74-108-78-180-85-189-108)204-168(254)142(97(20)220)214-166(252)139(92(13)14)210-158(244)121(192-98(21)221)72-107-77-184-110-48-31-30-47-109(107)110)153(239)200-118(66-88(5)6)154(240)207-126(84-218)160(246)196-114(52-38-62-183-172(179)257)150(236)206-125(83-217)146(232)187-79-131(223)185-80-133(225)208-137(90(9)10)165(251)211-138(91(11)12)164(250)197-112(50-34-36-60-181-170(176)177)147(233)194-111(49-33-35-59-173)148(234)202-123(75-130(174)222)156(242)201-120(71-101-56-58-103-43-26-28-45-105(103)68-101)157(243)212-140(93(15)16)169(255)215-63-39-54-128(215)161(247)213-141(96(19)219)167(253)205-124(76-135(227)228)159(245)209-136(89(7)8)163(249)188-82-134(226)216-127-53-32-29-46-106(127)73-129(216)162(248)203-119(69-99-40-23-22-24-41-99)152(238)191-95(18)145(231)198-115(143(175)229)70-100-55-57-102-42-25-27-44-104(102)67-100/h22-28,30-31,40-45,47-48,55-58,67-68,77-78,85-97,106,111-129,136-142,184,217-220H,29,32-39,46,49-54,59-66,69-76,79-84,173H2,1-21H3,(H2,174,222)(H2,175,229)(H,180,189)(H,185,223)(H,186,230)(H,187,232)(H,188,249)(H,190,237)(H,191,238)(H,192,221)(H,193,224)(H,194,233)(H,195,241)(H,196,246)(H,197,250)(H,198,231)(H,199,235)(H,200,239)(H,201,242)(H,202,234)(H,203,248)(H,204,254)(H,205,253)(H,206,236)(H,207,240)(H,208,225)(H,209,245)(H,210,244)(H,211,251)(H,212,243)(H,213,247)(H,214,252)(H,227,228)(H4,176,177,181)(H3,178,182,256)(H3,179,183,257)/t94-,95-,96+,97+,106?,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127?,128-,129-,136-,137-,138-,139-,140-,141-,142-/m0/s1
InChIKeyZFUNKELREJJNGB-USSMKBLBSA-N
XLogP-7.81
TPSA1331.55 Ų
H-Bond Donors46
H-Bond Acceptors43
Rotatable Bonds106
Heavy Atoms257
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003596.21
LogP ≤ 5-7.81
H-Bond Donors ≤ 546
H-Bond Acceptors ≤ 1043

Analyze (3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-6-carbamimidamidohexanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid with MolForge

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What is the IUPAC name of (3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-6-carbamimidamidohexanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-6-carbamimidamidohexanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 73345651) is (3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-6-carbamimidamidohexanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-6-carbamimidamidohexanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-6-carbamimidamidohexanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is [H]/N=C(\N)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C.
What is the InChIKey of (3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-6-carbamimidamidohexanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is ZFUNKELREJJNGB-USSMKBLBSA-N. The full InChI is InChI=1S/C172H256N44O41/c1-86(2)64-116(193-132(224)81-186-144(230)94(17)190-151(237)117(65-87(3)4)199-149(235)113(51-37-61-182-171(178)256)195-155(241)122(74-108-78-180-85-189-108)204-168(254)142(97(20)220)214-166(252)139(92(13)14)210-158(244)121(192-98(21)221)72-107-77-184-110-48-31-30-47-109(107)110)153(239)200-118(66-88(5)6)154(240)207-126(84-218)160(246)196-114(52-38-62-183-172(179)257)150(236)206-125(83-217)146(232)187-79-131(223)185-80-133(225)208-137(90(9)10)165(251)211-138(91(11)12)164(250)197-112(50-34-36-60-181-170(176)177)147(233)194-111(49-33-35-59-173)148(234)202-123(75-130(174)222)156(242)201-120(71-101-56-58-103-43-26-28-45-105(103)68-101)157(243)212-140(93(15)16)169(255)215-63-39-54-128(215)161(247)213-141(96(19)219)167(253)205-124(76-135(227)228)159(245)209-136(89(7)8)163(249)188-82-134(226)216-127-53-32-29-46-106(127)73-129(216)162(248)203-119(69-99-40-23-22-24-41-99)152(238)191-95(18)145(231)198-115(143(175)229)70-100-55-57-102-42-25-27-44-104(102)67-100/h22-28,30-31,40-45,47-48,55-58,67-68,77-78,85-97,106,111-129,136-142,184,217-220H,29,32-39,46,49-54,59-66,69-76,79-84,173H2,1-21H3,(H2,174,222)(H2,175,229)(H,180,189)(H,185,223)(H,186,230)(H,187,232)(H,188,249)(H,190,237)(H,191,238)(H,192,221)(H,193,224)(H,194,233)(H,195,241)(H,196,246)(H,197,250)(H,198,231)(H,199,235)(H,200,239)(H,201,242)(H,202,234)(H,203,248)(H,204,254)(H,205,253)(H,206,236)(H,207,240)(H,208,225)(H,209,245)(H,210,244)(H,211,251)(H,212,243)(H,213,247)(H,214,252)(H,227,228)(H4,176,177,181)(H3,178,182,256)(H3,179,183,257)/t94-,95-,96+,97+,106?,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127?,128-,129-,136-,137-,138-,139-,140-,141-,142-/m0/s1.
What are the key properties of (3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-6-carbamimidamidohexanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-6-carbamimidamidohexanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 3596.21 g/mol, XLogP of -7.81, 106 rotatable bonds, 46 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-6-carbamimidamidohexanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 73345651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).