(4S)-6-[(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]-4-[(2-chloroacetyl)amino]-6-oxohexanoic acid

C33H44ClN7O8 — CID 153374922

About (4S)-6-[(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]-4-[(2-chloroacetyl)amino]-6-oxohexanoic acid

(4S)-6-[(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]-4-[(2-chloroacetyl)amino]-6-oxohexanoic acid (PubChem CID 153374922) has the molecular formula C33H44ClN7O8 and a molecular weight of 702.21 g/mol. Its IUPAC name is (4S)-6-[(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]-4-[(2-chloroacetyl)amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (4S)-6-[(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]-4-[(2-chloroacetyl)amino]-6-oxohexanoic acid
• PubChem CID: 153374922
• Molecular Formula: C33H44ClN7O8
• Molecular Weight: 702.21 g/mol
• Exact Mass: 701.29
• IUPAC Name: (4S)-6-[(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]-4-[(2-chloroacetyl)amino]-6-oxohexanoic acid
• SMILES: NC(=O)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCCN1C(=O)C[C@H](CCC(=O)O)NC(=O)CCl)C(N)=O
• InChI: InChI=1S/C33H44ClN7O8/c34-19-27(42)38-23(12-13-29(44)45)18-28(43)41-15-4-3-9-26(41)32(48)40-25(17-20-10-11-21-6-1-2-7-22(21)16-20)31(47)39-24(30(35)46)8-5-14-37-33(36)49/h1-2,6-7,10-11,16,23-26H,3-5,8-9,12-15,17-19H2,(H2,35,46)(H,38,42)(H,39,47)(H,40,48)(H,44,45)(H3,36,37,49)/t23-,24-,25-,26-/m0/s1
• InChIKey: PBCDIDSJPDGONU-CQJMVLFOSA-N
• XLogP: 0.65
• TPSA: 243.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.21
LogP ≤ 5	0.65
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 (4S)-6-[(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]-4-[(2-chloroacetyl)amino]-6-oxohexanoic acid?

The IUPAC name of (4S)-6-[(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]-4-[(2-chloroacetyl)amino]-6-oxohexanoic acid (CID 153374922) is (4S)-6-[(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]-4-[(2-chloroacetyl)amino]-6-oxohexanoic acid.

What is the SMILES notation for (4S)-6-[(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]-4-[(2-chloroacetyl)amino]-6-oxohexanoic acid?

The canonical SMILES for (4S)-6-[(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]-4-[(2-chloroacetyl)amino]-6-oxohexanoic acid is NC(=O)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCCN1C(=O)C[C@H](CCC(=O)O)NC(=O)CCl)C(N)=O.

What is the InChIKey of (4S)-6-[(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]-4-[(2-chloroacetyl)amino]-6-oxohexanoic acid?

The InChIKey is PBCDIDSJPDGONU-CQJMVLFOSA-N. The full InChI is InChI=1S/C33H44ClN7O8/c34-19-27(42)38-23(12-13-29(44)45)18-28(43)41-15-4-3-9-26(41)32(48)40-25(17-20-10-11-21-6-1-2-7-22(21)16-20)31(47)39-24(30(35)46)8-5-14-37-33(36)49/h1-2,6-7,10-11,16,23-26H,3-5,8-9,12-15,17-19H2,(H2,35,46)(H,38,42)(H,39,47)(H,40,48)(H,44,45)(H3,36,37,49)/t23-,24-,25-,26-/m0/s1.

What are the key properties of (4S)-6-[(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]-4-[(2-chloroacetyl)amino]-6-oxohexanoic acid?

(4S)-6-[(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]-4-[(2-chloroacetyl)amino]-6-oxohexanoic acid has a molecular weight of 702.21 g/mol, XLogP of 0.65, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-[(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]-4-[(2-chloroacetyl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 153374922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).