[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate

About [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate

[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate (PubChem CID 58474131) has the molecular formula C39H52N6O8 and a molecular weight of 732.88 g/mol. Its IUPAC name is [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]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)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
PubChem CID	58474131
Molecular Formula	C39H52N6O8
Molecular Weight	732.88 g/mol
Exact Mass	732.38
IUPAC Name	[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
SMILES	NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChI	InChI=1S/C39H52N6O8/c40-19-9-7-15-28(35(47)36-42-30-16-5-6-18-34(30)53-36)23-33(46)32-24-29(52-39(50)44-21-11-2-12-22-44)25-45(32)37(48)31(17-8-10-20-41)43-38(49)51-26-27-13-3-1-4-14-27/h1,3-6,13-14,16,18,28-29,31-32H,2,7-12,15,17,19-26,40-41H2,(H,43,49)/t28-,29-,31+,32+/m1/s1
InChIKey	AUBYLBZJLUEVCF-CRKJZAJCSA-N
XLogP	4.73
TPSA	200.39 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	18
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.88
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]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)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate (CID 58474131) is [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]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)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]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)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate is NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@H](CCCCN)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)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

The InChIKey is AUBYLBZJLUEVCF-CRKJZAJCSA-N. The full InChI is InChI=1S/C39H52N6O8/c40-19-9-7-15-28(35(47)36-42-30-16-5-6-18-34(30)53-36)23-33(46)32-24-29(52-39(50)44-21-11-2-12-22-44)25-45(32)37(48)31(17-8-10-20-41)43-38(49)51-26-27-13-3-1-4-14-27/h1,3-6,13-14,16,18,28-29,31-32H,2,7-12,15,17,19-26,40-41H2,(H,43,49)/t28-,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)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate has a molecular weight of 732.88 g/mol, XLogP of 4.73, 18 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)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate is sourced from PubChem (CID 58474131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).