(4S)-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]-4-(oxirane-2-carbonylamino)-5-oxopentanoic acid

C33H43N7O9 — CID 153374928

About (4S)-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]-4-(oxirane-2-carbonylamino)-5-oxopentanoic acid

(4S)-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]-4-(oxirane-2-carbonylamino)-5-oxopentanoic acid (PubChem CID 153374928) has the molecular formula C33H43N7O9 and a molecular weight of 681.75 g/mol. Its IUPAC name is (4S)-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]-4-(oxirane-2-carbonylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-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]-4-(oxirane-2-carbonylamino)-5-oxopentanoic acid
• PubChem CID: 153374928
• Molecular Formula: C33H43N7O9
• Molecular Weight: 681.75 g/mol
• Exact Mass: 681.31
• IUPAC Name: (4S)-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]-4-(oxirane-2-carbonylamino)-5-oxopentanoic acid
• SMILES: NC(=O)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CCC(=O)O)NC(=O)C1CO1)C(N)=O
• InChI: InChI=1S/C33H43N7O9/c34-28(43)22(8-5-14-36-33(35)48)37-29(44)24(17-19-10-11-20-6-1-2-7-21(20)16-19)39-30(45)25-9-3-4-15-40(25)32(47)23(12-13-27(41)42)38-31(46)26-18-49-26/h1-2,6-7,10-11,16,22-26H,3-5,8-9,12-15,17-18H2,(H2,34,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H3,35,36,48)/t22-,23-,24-,25-,26?/m0/s1
• InChIKey: KZQDJPUYXXDGEF-RKLPTUIUSA-N
• XLogP: -0.58
• TPSA: 255.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.75
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-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]-4-(oxirane-2-carbonylamino)-5-oxopentanoic acid?

The IUPAC name of (4S)-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]-4-(oxirane-2-carbonylamino)-5-oxopentanoic acid (CID 153374928) is (4S)-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]-4-(oxirane-2-carbonylamino)-5-oxopentanoic acid.

What is the SMILES notation for (4S)-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]-4-(oxirane-2-carbonylamino)-5-oxopentanoic acid?

The canonical SMILES for (4S)-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]-4-(oxirane-2-carbonylamino)-5-oxopentanoic acid is NC(=O)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CCC(=O)O)NC(=O)C1CO1)C(N)=O.

What is the InChIKey of (4S)-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]-4-(oxirane-2-carbonylamino)-5-oxopentanoic acid?

The InChIKey is KZQDJPUYXXDGEF-RKLPTUIUSA-N. The full InChI is InChI=1S/C33H43N7O9/c34-28(43)22(8-5-14-36-33(35)48)37-29(44)24(17-19-10-11-20-6-1-2-7-21(20)16-19)39-30(45)25-9-3-4-15-40(25)32(47)23(12-13-27(41)42)38-31(46)26-18-49-26/h1-2,6-7,10-11,16,22-26H,3-5,8-9,12-15,17-18H2,(H2,34,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H3,35,36,48)/t22-,23-,24-,25-,26?/m0/s1.

What are the key properties of (4S)-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]-4-(oxirane-2-carbonylamino)-5-oxopentanoic acid?

(4S)-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]-4-(oxirane-2-carbonylamino)-5-oxopentanoic acid has a molecular weight of 681.75 g/mol, XLogP of -0.58, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-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]-4-(oxirane-2-carbonylamino)-5-oxopentanoic acid is sourced from PubChem (CID 153374928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).