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

C42H51N5O7 — CID 44563635

IUPACbenzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(cyclopentylmethoxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCC2CCCC2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C42H51N5O7/c43-24-12-11-20-34(38(48)40-45-33-19-9-10-21-37(33)54-40)44-39(49)36-25-32(52-27-30-17-7-8-18-30)26-47(36)41(50)35(23-22-29-13-3-1-4-14-29)46-42(51)53-28-31-15-5-2-6-16-31/h1-6,9-10,13-16,19,21,30,32,34-36H,7-8,11-12,17-18,20,22-28,43H2,(H,44,49)(H,46,51)/t32-,34+,35-,36+/m1/s1
InChIKeyPEQDPQMKXRCLBX-PGQTVUBTSA-N
MW737.90 g/mol
LogP5.73
Rot. Bonds18

About benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(cyclopentylmethoxy)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-(cyclopentylmethoxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 44563635) has the molecular formula C42H51N5O7 and a molecular weight of 737.90 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-(cyclopentylmethoxy)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-(cyclopentylmethoxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
PubChem CID44563635
Molecular FormulaC42H51N5O7
Molecular Weight737.90 g/mol
Exact Mass737.38
IUPAC Namebenzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(cyclopentylmethoxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCC2CCCC2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C42H51N5O7/c43-24-12-11-20-34(38(48)40-45-33-19-9-10-21-37(33)54-40)44-39(49)36-25-32(52-27-30-17-7-8-18-30)26-47(36)41(50)35(23-22-29-13-3-1-4-14-29)46-42(51)53-28-31-15-5-2-6-16-31/h1-6,9-10,13-16,19,21,30,32,34-36H,7-8,11-12,17-18,20,22-28,43H2,(H,44,49)(H,46,51)/t32-,34+,35-,36+/m1/s1
InChIKeyPEQDPQMKXRCLBX-PGQTVUBTSA-N
XLogP5.73
TPSA166.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.90
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(cyclopentylmethoxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate with MolForge

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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-(cyclopentylmethoxy)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-(cyclopentylmethoxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate (CID 44563635) is benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(cyclopentylmethoxy)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-(cyclopentylmethoxy)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-(cyclopentylmethoxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate is NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCC2CCCC2)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-(cyclopentylmethoxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?
The InChIKey is PEQDPQMKXRCLBX-PGQTVUBTSA-N. The full InChI is InChI=1S/C42H51N5O7/c43-24-12-11-20-34(38(48)40-45-33-19-9-10-21-37(33)54-40)44-39(49)36-25-32(52-27-30-17-7-8-18-30)26-47(36)41(50)35(23-22-29-13-3-1-4-14-29)46-42(51)53-28-31-15-5-2-6-16-31/h1-6,9-10,13-16,19,21,30,32,34-36H,7-8,11-12,17-18,20,22-28,43H2,(H,44,49)(H,46,51)/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-(cyclopentylmethoxy)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-(cyclopentylmethoxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 737.90 g/mol, XLogP of 5.73, 18 rotatable bonds, 3 hydrogen bond donors, and 9 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-(cyclopentylmethoxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 44563635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).