(2S)-2-[[(2S)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl azide

C38H52N10O7S — CID 10417848

About (2S)-2-[[(2S)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl azide

(2S)-2-[[(2S)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl azide (PubChem CID 10417848) has the molecular formula C38H52N10O7S and a molecular weight of 792.96 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl azide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl azide
• PubChem CID: 10417848
• Molecular Formula: C38H52N10O7S
• Molecular Weight: 792.96 g/mol
• Exact Mass: 792.37
• IUPAC Name: (2S)-2-[[(2S)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl azide
• SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CC[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCC(N)=O)C1=O)C(=O)N=[N+]=[N-]
• InChI: InChI=1S/C38H52N10O7S/c1-23(2)20-31(37(54)42-27(17-19-56-3)36(53)46-47-41)48-18-16-28(38(48)55)43-34(51)30(22-25-12-8-5-9-13-25)45-35(52)29(21-24-10-6-4-7-11-24)44-33(50)26(39)14-15-32(40)49/h4-13,23,26-31H,14-22,39H2,1-3H3,(H2,40,49)(H,42,54)(H,43,51)(H,44,50)(H,45,52)/t26-,27-,28+,29-,30-,31-/m0/s1
• InChIKey: VLMCPLBJMPMOKF-IFZIZQFBSA-N
• XLogP: 1.24
• TPSA: 271.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.96
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl azide?

The IUPAC name of (2S)-2-[[(2S)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl azide (CID 10417848) is (2S)-2-[[(2S)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl azide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl azide?

The canonical SMILES for (2S)-2-[[(2S)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl azide is CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CC[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCC(N)=O)C1=O)C(=O)N=[N+]=[N-].

What is the InChIKey of (2S)-2-[[(2S)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl azide?

The InChIKey is VLMCPLBJMPMOKF-IFZIZQFBSA-N. The full InChI is InChI=1S/C38H52N10O7S/c1-23(2)20-31(37(54)42-27(17-19-56-3)36(53)46-47-41)48-18-16-28(38(48)55)43-34(51)30(22-25-12-8-5-9-13-25)45-35(52)29(21-24-10-6-4-7-11-24)44-33(50)26(39)14-15-32(40)49/h4-13,23,26-31H,14-22,39H2,1-3H3,(H2,40,49)(H,42,54)(H,43,51)(H,44,50)(H,45,52)/t26-,27-,28+,29-,30-,31-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl azide?

(2S)-2-[[(2S)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl azide has a molecular weight of 792.96 g/mol, XLogP of 1.24, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl azide is sourced from PubChem (CID 10417848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).