[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C163H282N16O62 — CID 171541582

IUPAC[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
SMILESCC[C@H](C)[C@@H]([C@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](C)[C@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1)C(C)C
InChIInChI=1S/C163H282N16O62/c1-15-113(8)143(136(214-13)99-139(194)179-48-28-38-127(179)153(215-14)114(9)154(204)168-115(10)144(195)117-29-17-16-18-30-117)175(11)160(210)141(111(4)5)174-159(209)142(112(6)7)176(12)163(213)241-108-116-39-41-118(42-40-116)169-156(206)125(37-27-47-167-161(164)211)171-158(208)140(110(2)3)173-157(207)126(172-162(212)240-109-123-121-33-21-19-31-119(121)120-32-20-22-34-122(120)123)36-24-26-46-166-155(205)124(170-138(193)44-52-217-56-60-221-64-68-225-72-76-229-80-84-233-88-92-237-96-98-239-94-90-235-86-82-231-78-74-227-70-66-223-62-58-219-54-50-178(102-130(186)147(198)151(202)134(190)106-182)103-131(187)148(199)152(203)135(191)107-183)35-23-25-45-165-137(192)43-51-216-55-59-220-63-67-224-71-75-228-79-83-232-87-91-236-95-97-238-93-89-234-85-81-230-77-73-226-69-65-222-61-57-218-53-49-177(100-128(184)145(196)149(200)132(188)104-180)101-129(185)146(197)150(201)133(189)105-181/h16-22,29-34,39-42,110-115,123-136,140-153,180-191,195-203H,15,23-28,35-38,43-109H2,1-14H3,(H,165,192)(H,166,205)(H,168,204)(H,169,206)(H,170,193)(H,171,208)(H,172,212)(H,173,207)(H,174,209)(H3,164,167,211)/t113-,114+,115-,124-,125-,126-,127-,128-,129-,130-,131-,132+,133+,134+,135+,136-,140-,141-,142-,143-,144-,145+,146+,147+,148+,149+,150+,151+,152+,153+/m0/s1
InChIKeyVIFJDWYIBGPSHR-CARCBYHBSA-N
MW3458.10 g/mol
LogP-4.92
Rot. Bonds150

About [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 171541582) has the molecular formula C163H282N16O62 and a molecular weight of 3458.10 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
PubChem CID171541582
Molecular FormulaC163H282N16O62
Molecular Weight3458.10 g/mol
Exact Mass3455.94
IUPAC Name[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
SMILESCC[C@H](C)[C@@H]([C@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](C)[C@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1)C(C)C
InChIInChI=1S/C163H282N16O62/c1-15-113(8)143(136(214-13)99-139(194)179-48-28-38-127(179)153(215-14)114(9)154(204)168-115(10)144(195)117-29-17-16-18-30-117)175(11)160(210)141(111(4)5)174-159(209)142(112(6)7)176(12)163(213)241-108-116-39-41-118(42-40-116)169-156(206)125(37-27-47-167-161(164)211)171-158(208)140(110(2)3)173-157(207)126(172-162(212)240-109-123-121-33-21-19-31-119(121)120-32-20-22-34-122(120)123)36-24-26-46-166-155(205)124(170-138(193)44-52-217-56-60-221-64-68-225-72-76-229-80-84-233-88-92-237-96-98-239-94-90-235-86-82-231-78-74-227-70-66-223-62-58-219-54-50-178(102-130(186)147(198)151(202)134(190)106-182)103-131(187)148(199)152(203)135(191)107-183)35-23-25-45-165-137(192)43-51-216-55-59-220-63-67-224-71-75-228-79-83-232-87-91-236-95-97-238-93-89-234-85-81-230-77-73-226-69-65-222-61-57-218-53-49-177(100-128(184)145(196)149(200)132(188)104-180)101-129(185)146(197)150(201)133(189)105-181/h16-22,29-34,39-42,110-115,123-136,140-153,180-191,195-203H,15,23-28,35-38,43-109H2,1-14H3,(H,165,192)(H,166,205)(H,168,204)(H,169,206)(H,170,193)(H,171,208)(H,172,212)(H,173,207)(H,174,209)(H3,164,167,211)/t113-,114+,115-,124-,125-,126-,127-,128-,129-,130-,131-,132+,133+,134+,135+,136-,140-,141-,142-,143-,144-,145+,146+,147+,148+,149+,150+,151+,152+,153+/m0/s1
InChIKeyVIFJDWYIBGPSHR-CARCBYHBSA-N
XLogP-4.92
TPSA1067.70 Ų
H-Bond Donors32
H-Bond Acceptors64
Rotatable Bonds150
Heavy Atoms241
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003458.10
LogP ≤ 5-4.92
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1064

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 174260788
[4-[[(2S)-2-[[(2S)-2-[[(2S)-7-[[3-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-oxoheptanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 178067471
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 122644288
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 176763475
5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 169046291
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 131740817
4-[[1-[[(2S)-5-(carbamoylamino)-1-[4-[[[1-[[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 170048632
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 172639546
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-5-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-[[4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 167208414
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2R)-1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 170202880
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 126682430
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 172946166

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 171541582) is [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.
What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CC[C@H](C)[C@@H]([C@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](C)[C@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1)C(C)C.
What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The InChIKey is VIFJDWYIBGPSHR-CARCBYHBSA-N. The full InChI is InChI=1S/C163H282N16O62/c1-15-113(8)143(136(214-13)99-139(194)179-48-28-38-127(179)153(215-14)114(9)154(204)168-115(10)144(195)117-29-17-16-18-30-117)175(11)160(210)141(111(4)5)174-159(209)142(112(6)7)176(12)163(213)241-108-116-39-41-118(42-40-116)169-156(206)125(37-27-47-167-161(164)211)171-158(208)140(110(2)3)173-157(207)126(172-162(212)240-109-123-121-33-21-19-31-119(121)120-32-20-22-34-122(120)123)36-24-26-46-166-155(205)124(170-138(193)44-52-217-56-60-221-64-68-225-72-76-229-80-84-233-88-92-237-96-98-239-94-90-235-86-82-231-78-74-227-70-66-223-62-58-219-54-50-178(102-130(186)147(198)151(202)134(190)106-182)103-131(187)148(199)152(203)135(191)107-183)35-23-25-45-165-137(192)43-51-216-55-59-220-63-67-224-71-75-228-79-83-232-87-91-236-95-97-238-93-89-234-85-81-230-77-73-226-69-65-222-61-57-218-53-49-177(100-128(184)145(196)149(200)132(188)104-180)101-129(185)146(197)150(201)133(189)105-181/h16-22,29-34,39-42,110-115,123-136,140-153,180-191,195-203H,15,23-28,35-38,43-109H2,1-14H3,(H,165,192)(H,166,205)(H,168,204)(H,169,206)(H,170,193)(H,171,208)(H,172,212)(H,173,207)(H,174,209)(H3,164,167,211)/t113-,114+,115-,124-,125-,126-,127-,128-,129-,130-,131-,132+,133+,134+,135+,136-,140-,141-,142-,143-,144-,145+,146+,147+,148+,149+,150+,151+,152+,153+/m0/s1.
What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 3458.10 g/mol, XLogP of -4.92, 150 rotatable bonds, 32 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 171541582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).