(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid

C38H69N9O9S — CID 11764332

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (PubChem CID 11764332) has the molecular formula C38H69N9O9S and a molecular weight of 828.09 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 11764332
• Molecular Formula: C38H69N9O9S
• Molecular Weight: 828.09 g/mol
• Exact Mass: 827.49
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C38H69N9O9S/c1-8-23(6)31(46-32(49)24(40)16-19-57-7)36(53)44-27(20-21(2)3)37(54)47-18-11-13-28(47)35(52)43-26(14-15-29(41)48)33(50)42-25(12-9-10-17-39)34(51)45-30(22(4)5)38(55)56/h21-28,30-31H,8-20,39-40H2,1-7H3,(H2,41,48)(H,42,50)(H,43,52)(H,44,53)(H,45,51)(H,46,49)(H,55,56)/t23-,24-,25-,26-,27-,28-,30-,31-/m0/s1
• InChIKey: MLPTXTVOHIWWJW-LFPOIMSVSA-N
• XLogP: -0.29
• TPSA: 298.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.09
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (CID 11764332) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

The InChIKey is MLPTXTVOHIWWJW-LFPOIMSVSA-N. The full InChI is InChI=1S/C38H69N9O9S/c1-8-23(6)31(46-32(49)24(40)16-19-57-7)36(53)44-27(20-21(2)3)37(54)47-18-11-13-28(47)35(52)43-26(14-15-29(41)48)33(50)42-25(12-9-10-17-39)34(51)45-30(22(4)5)38(55)56/h21-28,30-31H,8-20,39-40H2,1-7H3,(H2,41,48)(H,42,50)(H,43,52)(H,44,53)(H,45,51)(H,46,49)(H,55,56)/t23-,24-,25-,26-,27-,28-,30-,31-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid has a molecular weight of 828.09 g/mol, XLogP of -0.29, 27 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 11764332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).