(2S)-N-[(2S)-4-amino-1-[[(3S)-6-(diaminomethylamino)-2-oxohexan-3-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanediamide

C26H43N9O6 — CID 118885415

About (2S)-N-[(2S)-4-amino-1-[[(3S)-6-(diaminomethylamino)-2-oxohexan-3-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanediamide

(2S)-N-[(2S)-4-amino-1-[[(3S)-6-(diaminomethylamino)-2-oxohexan-3-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanediamide (PubChem CID 118885415) has the molecular formula C26H43N9O6 and a molecular weight of 577.69 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1-[[(3S)-6-(diaminomethylamino)-2-oxohexan-3-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-amino-1-[[(3S)-6-(diaminomethylamino)-2-oxohexan-3-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanediamide
• PubChem CID: 118885415
• Molecular Formula: C26H43N9O6
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.33
• IUPAC Name: (2S)-N-[(2S)-4-amino-1-[[(3S)-6-(diaminomethylamino)-2-oxohexan-3-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanediamide
• SMILES: CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)N)C(C)=O
• InChI: InChI=1S/C26H43N9O6/c1-15(36)17(9-6-12-32-26(29)30)33-25(41)20(14-22(28)38)35-23(39)18(10-11-21(27)37)34-24(40)19(31-2)13-16-7-4-3-5-8-16/h3-5,7-8,17-20,26,31-32H,6,9-14,29-30H2,1-2H3,(H2,27,37)(H2,28,38)(H,33,41)(H,34,40)(H,35,39)/t17-,18-,19-,20-/m0/s1
• InChIKey: MLVGERGNTYKDPL-MUGJNUQGSA-N
• XLogP: -3.43
• TPSA: 266.65 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	-3.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-amino-1-[[(3S)-6-(diaminomethylamino)-2-oxohexan-3-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-4-amino-1-[[(3S)-6-(diaminomethylamino)-2-oxohexan-3-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanediamide (CID 118885415) is (2S)-N-[(2S)-4-amino-1-[[(3S)-6-(diaminomethylamino)-2-oxohexan-3-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-4-amino-1-[[(3S)-6-(diaminomethylamino)-2-oxohexan-3-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-4-amino-1-[[(3S)-6-(diaminomethylamino)-2-oxohexan-3-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanediamide is CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)N)C(C)=O.

What is the InChIKey of (2S)-N-[(2S)-4-amino-1-[[(3S)-6-(diaminomethylamino)-2-oxohexan-3-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanediamide?

The InChIKey is MLVGERGNTYKDPL-MUGJNUQGSA-N. The full InChI is InChI=1S/C26H43N9O6/c1-15(36)17(9-6-12-32-26(29)30)33-25(41)20(14-22(28)38)35-23(39)18(10-11-21(27)37)34-24(40)19(31-2)13-16-7-4-3-5-8-16/h3-5,7-8,17-20,26,31-32H,6,9-14,29-30H2,1-2H3,(H2,27,37)(H2,28,38)(H,33,41)(H,34,40)(H,35,39)/t17-,18-,19-,20-/m0/s1.

What are the key properties of (2S)-N-[(2S)-4-amino-1-[[(3S)-6-(diaminomethylamino)-2-oxohexan-3-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanediamide?

(2S)-N-[(2S)-4-amino-1-[[(3S)-6-(diaminomethylamino)-2-oxohexan-3-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanediamide has a molecular weight of 577.69 g/mol, XLogP of -3.43, 20 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-amino-1-[[(3S)-6-(diaminomethylamino)-2-oxohexan-3-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanediamide is sourced from PubChem (CID 118885415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).