bis[(5S)-5-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-methyl-4-oxo-6-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl] carbonate

C55H74N8O13 — CID 175250664

IUPACbis[(5S)-5-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-methyl-4-oxo-6-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl] carbonate
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CC(C)(C)OC(=O)OC(C)(C)CC(=O)[C@H](C[C@@H]3CCNC3=O)NC(=O)[C@H](CC(C)C)NC(=O)c3cc4c(OC)cccc4[nH]3)cc12
InChIInChI=1S/C55H74N8O13/c1-29(2)21-39(62-51(70)41-25-33-35(58-41)13-11-15-45(33)73-9)49(68)60-37(23-31-17-19-56-47(31)66)43(64)27-54(5,6)75-53(72)76-55(7,8)28-44(65)38(24-32-18-20-57-48(32)67)61-50(69)40(22-30(3)4)63-52(71)42-26-34-36(59-42)14-12-16-46(34)74-10/h11-16,25-26,29-32,37-40,58-59H,17-24,27-28H2,1-10H3,(H,56,66)(H,57,67)(H,60,68)(H,61,69)(H,62,70)(H,63,71)/t31-,32-,37-,38-,39-,40-/m0/s1
InChIKeyYHDGHHNPCWZPLI-WGQIWHIRSA-N
MW1055.24 g/mol
LogP5.31
Rot. Bonds26

About bis[(5S)-5-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-methyl-4-oxo-6-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl] carbonate

bis[(5S)-5-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-methyl-4-oxo-6-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl] carbonate (PubChem CID 175250664) has the molecular formula C55H74N8O13 and a molecular weight of 1055.24 g/mol. Its IUPAC name is bis[(5S)-5-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-methyl-4-oxo-6-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl] carbonate.

Molecular Properties

Compound Namebis[(5S)-5-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-methyl-4-oxo-6-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl] carbonate
PubChem CID175250664
Molecular FormulaC55H74N8O13
Molecular Weight1055.24 g/mol
Exact Mass1054.54
IUPAC Namebis[(5S)-5-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-methyl-4-oxo-6-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl] carbonate
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CC(C)(C)OC(=O)OC(C)(C)CC(=O)[C@H](C[C@@H]3CCNC3=O)NC(=O)[C@H](CC(C)C)NC(=O)c3cc4c(OC)cccc4[nH]3)cc12
InChIInChI=1S/C55H74N8O13/c1-29(2)21-39(62-51(70)41-25-33-35(58-41)13-11-15-45(33)73-9)49(68)60-37(23-31-17-19-56-47(31)66)43(64)27-54(5,6)75-53(72)76-55(7,8)28-44(65)38(24-32-18-20-57-48(32)67)61-50(69)40(22-30(3)4)63-52(71)42-26-34-36(59-42)14-12-16-46(34)74-10/h11-16,25-26,29-32,37-40,58-59H,17-24,27-28H2,1-10H3,(H,56,66)(H,57,67)(H,60,68)(H,61,69)(H,62,70)(H,63,71)/t31-,32-,37-,38-,39-,40-/m0/s1
InChIKeyYHDGHHNPCWZPLI-WGQIWHIRSA-N
XLogP5.31
TPSA294.31 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001055.24
LogP ≤ 55.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze bis[(5S)-5-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-methyl-4-oxo-6-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl] carbonate with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166744875
N-[(2R)-1-[[(2S)-4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166611577
(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 156847051
N-[1-[[1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166840713
[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dimethyl phosphate
CID 175250720
[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] hydrogen carbonate
CID 175250674
N-[(2S)-1-[[(2S)-4-(difluoromethoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166170236
phosphono (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 166948717
N-[1-[[(2S)-4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 11583936
(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 166744822
4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 166170657
4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 163226822

Frequently Asked Questions

What is the IUPAC name of bis[(5S)-5-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-methyl-4-oxo-6-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl] carbonate?
The IUPAC name of bis[(5S)-5-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-methyl-4-oxo-6-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl] carbonate (CID 175250664) is bis[(5S)-5-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-methyl-4-oxo-6-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl] carbonate.
What is the SMILES notation for bis[(5S)-5-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-methyl-4-oxo-6-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl] carbonate?
The canonical SMILES for bis[(5S)-5-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-methyl-4-oxo-6-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl] carbonate is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CC(C)(C)OC(=O)OC(C)(C)CC(=O)[C@H](C[C@@H]3CCNC3=O)NC(=O)[C@H](CC(C)C)NC(=O)c3cc4c(OC)cccc4[nH]3)cc12.
What is the InChIKey of bis[(5S)-5-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-methyl-4-oxo-6-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl] carbonate?
The InChIKey is YHDGHHNPCWZPLI-WGQIWHIRSA-N. The full InChI is InChI=1S/C55H74N8O13/c1-29(2)21-39(62-51(70)41-25-33-35(58-41)13-11-15-45(33)73-9)49(68)60-37(23-31-17-19-56-47(31)66)43(64)27-54(5,6)75-53(72)76-55(7,8)28-44(65)38(24-32-18-20-57-48(32)67)61-50(69)40(22-30(3)4)63-52(71)42-26-34-36(59-42)14-12-16-46(34)74-10/h11-16,25-26,29-32,37-40,58-59H,17-24,27-28H2,1-10H3,(H,56,66)(H,57,67)(H,60,68)(H,61,69)(H,62,70)(H,63,71)/t31-,32-,37-,38-,39-,40-/m0/s1.
What are the key properties of bis[(5S)-5-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-methyl-4-oxo-6-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl] carbonate?
bis[(5S)-5-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-methyl-4-oxo-6-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl] carbonate has a molecular weight of 1055.24 g/mol, XLogP of 5.31, 26 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(5S)-5-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-methyl-4-oxo-6-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl] carbonate is sourced from PubChem (CID 175250664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).