(3R)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-[(2-chloroacetyl)amino]-5-oxopentanoic acid

C32H42ClN7O8 — CID 162459544

About (3R)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-[(2-chloroacetyl)amino]-5-oxopentanoic acid

(3R)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-[(2-chloroacetyl)amino]-5-oxopentanoic acid (PubChem CID 162459544) has the molecular formula C32H42ClN7O8 and a molecular weight of 688.18 g/mol. Its IUPAC name is (3R)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-[(2-chloroacetyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (3R)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-[(2-chloroacetyl)amino]-5-oxopentanoic acid
• PubChem CID: 162459544
• Molecular Formula: C32H42ClN7O8
• Molecular Weight: 688.18 g/mol
• Exact Mass: 687.28
• IUPAC Name: (3R)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-[(2-chloroacetyl)amino]-5-oxopentanoic acid
• SMILES: NC(=O)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCCN1C(=O)C[C@H](CC(=O)O)NC(=O)CCl)C(N)=O
• InChI: InChI=1S/C32H42ClN7O8/c33-18-26(41)37-22(17-28(43)44)16-27(42)40-13-4-3-9-25(40)31(47)39-24(15-19-10-11-20-6-1-2-7-21(20)14-19)30(46)38-23(29(34)45)8-5-12-36-32(35)48/h1-2,6-7,10-11,14,22-25H,3-5,8-9,12-13,15-18H2,(H2,34,45)(H,37,41)(H,38,46)(H,39,47)(H,43,44)(H3,35,36,48)/t22-,23+,24+,25+/m1/s1
• InChIKey: SVLYFLQMSPIZIJ-ROHNOIKCSA-N
• XLogP: 0.26
• TPSA: 243.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.18
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-[(2-chloroacetyl)amino]-5-oxopentanoic acid?

The IUPAC name of (3R)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-[(2-chloroacetyl)amino]-5-oxopentanoic acid (CID 162459544) is (3R)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-[(2-chloroacetyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for (3R)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-[(2-chloroacetyl)amino]-5-oxopentanoic acid?

The canonical SMILES for (3R)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-[(2-chloroacetyl)amino]-5-oxopentanoic acid is NC(=O)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCCN1C(=O)C[C@H](CC(=O)O)NC(=O)CCl)C(N)=O.

What is the InChIKey of (3R)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-[(2-chloroacetyl)amino]-5-oxopentanoic acid?

The InChIKey is SVLYFLQMSPIZIJ-ROHNOIKCSA-N. The full InChI is InChI=1S/C32H42ClN7O8/c33-18-26(41)37-22(17-28(43)44)16-27(42)40-13-4-3-9-25(40)31(47)39-24(15-19-10-11-20-6-1-2-7-21(20)14-19)30(46)38-23(29(34)45)8-5-12-36-32(35)48/h1-2,6-7,10-11,14,22-25H,3-5,8-9,12-13,15-18H2,(H2,34,45)(H,37,41)(H,38,46)(H,39,47)(H,43,44)(H3,35,36,48)/t22-,23+,24+,25+/m1/s1.

What are the key properties of (3R)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-[(2-chloroacetyl)amino]-5-oxopentanoic acid?

(3R)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-[(2-chloroacetyl)amino]-5-oxopentanoic acid has a molecular weight of 688.18 g/mol, XLogP of 0.26, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-[(2-chloroacetyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 162459544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).