benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(phenylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate

C43H46N6O8 — CID 44563636

IUPACbenzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(phenylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2ccccc2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C43H46N6O8/c44-25-13-12-21-34(38(50)40-47-33-20-10-11-22-37(33)57-40)46-39(51)36-26-32(56-43(54)45-31-18-8-3-9-19-31)27-49(36)41(52)35(24-23-29-14-4-1-5-15-29)48-42(53)55-28-30-16-6-2-7-17-30/h1-11,14-20,22,32,34-36H,12-13,21,23-28,44H2,(H,45,54)(H,46,51)(H,48,53)/t32-,34+,35-,36+/m1/s1
InChIKeyNTZJPXIKZXXZLN-PGQTVUBTSA-N
MW774.88 g/mol
LogP5.77
Rot. Bonds17

About benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(phenylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate

benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(phenylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 44563636) has the molecular formula C43H46N6O8 and a molecular weight of 774.88 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(phenylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(phenylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
PubChem CID44563636
Molecular FormulaC43H46N6O8
Molecular Weight774.88 g/mol
Exact Mass774.34
IUPAC Namebenzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(phenylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2ccccc2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C43H46N6O8/c44-25-13-12-21-34(38(50)40-47-33-20-10-11-22-37(33)57-40)46-39(51)36-26-32(56-43(54)45-31-18-8-3-9-19-31)27-49(36)41(52)35(24-23-29-14-4-1-5-15-29)48-42(53)55-28-30-16-6-2-7-17-30/h1-11,14-20,22,32,34-36H,12-13,21,23-28,44H2,(H,45,54)(H,46,51)(H,48,53)/t32-,34+,35-,36+/m1/s1
InChIKeyNTZJPXIKZXXZLN-PGQTVUBTSA-N
XLogP5.77
TPSA195.19 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.88
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(phenylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

Tripeptide-based inhibitor, 14b
CID 9809309
Tripeptide-based inhibitor, 14n
CID 9830622
Tripeptide-based inhibitor, 14m
CID 9917190
N-[(2s)-2-[(2-Benzoylphenyl)amino]-3-{4-[2-(5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)ethoxy]phenyl}propyl]acetamide
CID 11635549
(2S)-N-[1-(1,3-benzoxazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646601
12-Oxa-2,6,10-triazatetradecanoic acid, 3-((4-(3-(2-benzoxazolyl)propoxy)phenyl)methyl)-4,8-dihydroxy-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463295
12-Oxa-2,6,10-triazatetradecanoic acid, 3-((4-(2-benzoxazolylmethoxy)phenyl)methyl)-4,8-dihydroxy-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463296
Tripeptide-based inhibitor, 14l
CID 9873436
Tripeptide-based inhibitor, 14d
CID 9895636
Tripeptide-based inhibitor, 14c
CID 9960766
Cbz-Val-Pro-Val-(2-benzoxazole)
CID 10053241
(2S)-2-(1,3-benzoxazol-2-ylamino)-N-[(2R)-1-(benzyloxy)-3-(5-fluoro-2,3-dihydro-1H-indol-1-yl)propan-2-yl]-3-cyclohexylpropanamide
CID 11753412

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(phenylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(phenylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate (CID 44563636) is benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(phenylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(phenylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(phenylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate is NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2ccccc2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(phenylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?
The InChIKey is NTZJPXIKZXXZLN-PGQTVUBTSA-N. The full InChI is InChI=1S/C43H46N6O8/c44-25-13-12-21-34(38(50)40-47-33-20-10-11-22-37(33)57-40)46-39(51)36-26-32(56-43(54)45-31-18-8-3-9-19-31)27-49(36)41(52)35(24-23-29-14-4-1-5-15-29)48-42(53)55-28-30-16-6-2-7-17-30/h1-11,14-20,22,32,34-36H,12-13,21,23-28,44H2,(H,45,54)(H,46,51)(H,48,53)/t32-,34+,35-,36+/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(phenylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?
benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(phenylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 774.88 g/mol, XLogP of 5.77, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(phenylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 44563636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).