[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate

C39H47N7O8 — CID 58474119

IUPAC[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
SMILESNCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C39H47N7O8/c40-16-8-7-13-27(35(48)36-43-30-14-5-6-15-34(30)54-36)19-33(47)32-21-29(53-39(51)45-17-9-2-10-18-45)23-46(32)37(49)31(20-28-22-41-25-42-28)44-38(50)52-24-26-11-3-1-4-12-26/h1,3-6,11-12,14-15,22,25,27,29,31-32H,2,7-10,13,16-21,23-24,40H2,(H,41,42)(H,44,50)/t27-,29-,31+,32+/m1/s1
InChIKeyYTUZOGHBDYGLSH-MJQBZTMYSA-N
MW741.85 g/mol
LogP4.57
Rot. Bonds16

About [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate

[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate (PubChem CID 58474119) has the molecular formula C39H47N7O8 and a molecular weight of 741.85 g/mol. Its IUPAC name is [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
PubChem CID58474119
Molecular FormulaC39H47N7O8
Molecular Weight741.85 g/mol
Exact Mass741.35
IUPAC Name[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
SMILESNCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C39H47N7O8/c40-16-8-7-13-27(35(48)36-43-30-14-5-6-15-34(30)54-36)19-33(47)32-21-29(53-39(51)45-17-9-2-10-18-45)23-46(32)37(49)31(20-28-22-41-25-42-28)44-38(50)52-24-26-11-3-1-4-12-26/h1,3-6,11-12,14-15,22,25,27,29,31-32H,2,7-10,13,16-21,23-24,40H2,(H,41,42)(H,44,50)/t27-,29-,31+,32+/m1/s1
InChIKeyYTUZOGHBDYGLSH-MJQBZTMYSA-N
XLogP4.57
TPSA203.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.85
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate with MolForge

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Related Compounds

methyl N-[(1S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53482405
methyl N-[(1S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53482508
[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
CID 11147505
2-Benzyl-N-methyl-N-[(4-methyl-1H-imidazol-2-YL)methyl]-1,3-benzoxazole-5-carboxamide
CID 24791476
N-(1,3-benzoxazol-2-ylmethyl)-7-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxamide
CID 72188293
US11053243, Example 213
CID 67949560
2-Benzyl-N-[(4-methyl-1H-imidazol-2-YL)methyl]-1,3-benzoxazole-5-carboxamide
CID 24817634
benzyl (S)-1-((S)-1-((S)-6-amino-1-(benzo[d]oxazol-2-yl)-1-oxohexan-2-ylamino)-4-methyl-1-oxopentan-2-ylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-ylcarbamate
CID 44563622
benzyl (S)-1-((S)-1-((S)-6-amino-1-(benzo[d]oxazol-2-yl)-1-oxohexan-2-ylamino)-1-oxo-4-phenylbutan-2-ylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-ylcarbamate
CID 44563624
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 44339517
propan-2-yl (2S)-3-imidazol-1-yl-2-[(2-methyl-1,3-benzoxazole-6-carbonyl)amino]propanoate
CID 145969049
(2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methyl-1-piperidyl]-4-oxo-butanamide
CID 138545155

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?
The IUPAC name of [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate (CID 58474119) is [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate.
What is the SMILES notation for [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?
The canonical SMILES for [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate is NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?
The InChIKey is YTUZOGHBDYGLSH-MJQBZTMYSA-N. The full InChI is InChI=1S/C39H47N7O8/c40-16-8-7-13-27(35(48)36-43-30-14-5-6-15-34(30)54-36)19-33(47)32-21-29(53-39(51)45-17-9-2-10-18-45)23-46(32)37(49)31(20-28-22-41-25-42-28)44-38(50)52-24-26-11-3-1-4-12-26/h1,3-6,11-12,14-15,22,25,27,29,31-32H,2,7-10,13,16-21,23-24,40H2,(H,41,42)(H,44,50)/t27-,29-,31+,32+/m1/s1.
What are the key properties of [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?
[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate has a molecular weight of 741.85 g/mol, XLogP of 4.57, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate is sourced from PubChem (CID 58474119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).