(2S)-N-[(2S)-6-amino-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(5S)-8-(diaminomethylideneamino)-2-methyl-5-(2-methylbutanoylamino)-4-oxooctanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide

C38H70N12O7 — CID 165085829

About (2S)-N-[(2S)-6-amino-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(5S)-8-(diaminomethylideneamino)-2-methyl-5-(2-methylbutanoylamino)-4-oxooctanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-6-amino-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(5S)-8-(diaminomethylideneamino)-2-methyl-5-(2-methylbutanoylamino)-4-oxooctanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 165085829) has the molecular formula C38H70N12O7 and a molecular weight of 807.05 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(5S)-8-(diaminomethylideneamino)-2-methyl-5-(2-methylbutanoylamino)-4-oxooctanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-6-amino-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(5S)-8-(diaminomethylideneamino)-2-methyl-5-(2-methylbutanoylamino)-4-oxooctanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 165085829
• Molecular Formula: C38H70N12O7
• Molecular Weight: 807.05 g/mol
• Exact Mass: 806.55
• IUPAC Name: (2S)-N-[(2S)-6-amino-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(5S)-8-(diaminomethylideneamino)-2-methyl-5-(2-methylbutanoylamino)-4-oxooctanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide
• SMILES: CCC(C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CC(C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCCN)[C@@H](C)CC
• InChI: InChI=1S/C38H70N12O7/c1-6-23(3)31(49-33(54)25(5)21-30(52)27(14-10-18-44-37(40)41)47-32(53)24(4)7-2)35(56)48-28(15-11-19-45-38(42)43)36(57)50-20-12-16-29(50)34(55)46-26(22-51)13-8-9-17-39/h22-29,31H,6-21,39H2,1-5H3,(H,46,55)(H,47,53)(H,48,56)(H,49,54)(H4,40,41,44)(H4,42,43,45)/t23-,24?,25?,26-,27-,28-,29-,31-/m0/s1
• InChIKey: VWTMAQKAIMHCNT-XFWYAZNXSA-N
• XLogP: -0.96
• TPSA: 325.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.05
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(5S)-8-(diaminomethylideneamino)-2-methyl-5-(2-methylbutanoylamino)-4-oxooctanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-6-amino-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(5S)-8-(diaminomethylideneamino)-2-methyl-5-(2-methylbutanoylamino)-4-oxooctanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide (CID 165085829) is (2S)-N-[(2S)-6-amino-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(5S)-8-(diaminomethylideneamino)-2-methyl-5-(2-methylbutanoylamino)-4-oxooctanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(5S)-8-(diaminomethylideneamino)-2-methyl-5-(2-methylbutanoylamino)-4-oxooctanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-6-amino-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(5S)-8-(diaminomethylideneamino)-2-methyl-5-(2-methylbutanoylamino)-4-oxooctanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide is CCC(C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CC(C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCCN)[C@@H](C)CC.

What is the InChIKey of (2S)-N-[(2S)-6-amino-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(5S)-8-(diaminomethylideneamino)-2-methyl-5-(2-methylbutanoylamino)-4-oxooctanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is VWTMAQKAIMHCNT-XFWYAZNXSA-N. The full InChI is InChI=1S/C38H70N12O7/c1-6-23(3)31(49-33(54)25(5)21-30(52)27(14-10-18-44-37(40)41)47-32(53)24(4)7-2)35(56)48-28(15-11-19-45-38(42)43)36(57)50-20-12-16-29(50)34(55)46-26(22-51)13-8-9-17-39/h22-29,31H,6-21,39H2,1-5H3,(H,46,55)(H,47,53)(H,48,56)(H,49,54)(H4,40,41,44)(H4,42,43,45)/t23-,24?,25?,26-,27-,28-,29-,31-/m0/s1.

What are the key properties of (2S)-N-[(2S)-6-amino-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(5S)-8-(diaminomethylideneamino)-2-methyl-5-(2-methylbutanoylamino)-4-oxooctanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-6-amino-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(5S)-8-(diaminomethylideneamino)-2-methyl-5-(2-methylbutanoylamino)-4-oxooctanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 807.05 g/mol, XLogP of -0.96, 28 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-6-amino-1-oxohexan-2-yl]-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(5S)-8-(diaminomethylideneamino)-2-methyl-5-(2-methylbutanoylamino)-4-oxooctanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165085829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).