(2S)-N-[(2S,3R)-4-[(2S)-2-carbamoylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]butanediamide

C31H37N5O6 — CID 54185102

About (2S)-N-[(2S,3R)-4-[(2S)-2-carbamoylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]butanediamide

(2S)-N-[(2S,3R)-4-[(2S)-2-carbamoylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]butanediamide (PubChem CID 54185102) has the molecular formula C31H37N5O6 and a molecular weight of 575.67 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[(2S)-2-carbamoylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-4-[(2S)-2-carbamoylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]butanediamide
• PubChem CID: 54185102
• Molecular Formula: C31H37N5O6
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.27
• IUPAC Name: (2S)-N-[(2S,3R)-4-[(2S)-2-carbamoylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]butanediamide
• SMILES: NC(=O)C[C@H](NC(=O)c1cc2ccccc2cc1O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC[C@H]1C(N)=O
• InChI: InChI=1S/C31H37N5O6/c32-28(39)17-24(35-30(41)22-15-20-10-4-5-11-21(20)16-26(22)37)31(42)34-23(14-19-8-2-1-3-9-19)27(38)18-36-13-7-6-12-25(36)29(33)40/h1-5,8-11,15-16,23-25,27,37-38H,6-7,12-14,17-18H2,(H2,32,39)(H2,33,40)(H,34,42)(H,35,41)/t23-,24-,25-,27+/m0/s1
• InChIKey: PEOHKAXHOUUMSI-MVVJZGTDSA-N
• XLogP: 0.95
• TPSA: 188.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-4-[(2S)-2-carbamoylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]butanediamide?

The IUPAC name of (2S)-N-[(2S,3R)-4-[(2S)-2-carbamoylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]butanediamide (CID 54185102) is (2S)-N-[(2S,3R)-4-[(2S)-2-carbamoylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]butanediamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-4-[(2S)-2-carbamoylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]butanediamide?

The canonical SMILES for (2S)-N-[(2S,3R)-4-[(2S)-2-carbamoylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]butanediamide is NC(=O)C[C@H](NC(=O)c1cc2ccccc2cc1O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC[C@H]1C(N)=O.

What is the InChIKey of (2S)-N-[(2S,3R)-4-[(2S)-2-carbamoylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]butanediamide?

The InChIKey is PEOHKAXHOUUMSI-MVVJZGTDSA-N. The full InChI is InChI=1S/C31H37N5O6/c32-28(39)17-24(35-30(41)22-15-20-10-4-5-11-21(20)16-26(22)37)31(42)34-23(14-19-8-2-1-3-9-19)27(38)18-36-13-7-6-12-25(36)29(33)40/h1-5,8-11,15-16,23-25,27,37-38H,6-7,12-14,17-18H2,(H2,32,39)(H2,33,40)(H,34,42)(H,35,41)/t23-,24-,25-,27+/m0/s1.

What are the key properties of (2S)-N-[(2S,3R)-4-[(2S)-2-carbamoylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]butanediamide?

(2S)-N-[(2S,3R)-4-[(2S)-2-carbamoylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]butanediamide has a molecular weight of 575.67 g/mol, XLogP of 0.95, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-4-[(2S)-2-carbamoylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]butanediamide is sourced from PubChem (CID 54185102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).