(3S)-4-amino-3-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-6-amino-2-ethylhexanoyl]amino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid

C32H59N11O9 — CID 58071031

About (3S)-4-amino-3-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-6-amino-2-ethylhexanoyl]amino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid

(3S)-4-amino-3-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-6-amino-2-ethylhexanoyl]amino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid (PubChem CID 58071031) has the molecular formula C32H59N11O9 and a molecular weight of 741.89 g/mol. Its IUPAC name is (3S)-4-amino-3-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-6-amino-2-ethylhexanoyl]amino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-amino-3-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-6-amino-2-ethylhexanoyl]amino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 58071031
• Molecular Formula: C32H59N11O9
• Molecular Weight: 741.89 g/mol
• Exact Mass: 741.45
• IUPAC Name: (3S)-4-amino-3-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-6-amino-2-ethylhexanoyl]amino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid
• SMILES: CC[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O
• InChI: InChI=1S/C32H59N11O9/c1-3-19(8-4-5-11-33)29(51)41-21(10-7-13-40-32(37)38)25(46)15-20(9-6-12-39-31(35)36)30(52)43-23(17-44)24(45)14-18(2)28(50)42-22(27(34)49)16-26(47)48/h18-23,44H,3-17,33H2,1-2H3,(H2,34,49)(H,41,51)(H,42,50)(H,43,52)(H,47,48)(H4,35,36,39)(H4,37,38,40)/t18-,19+,20-,21+,22+,23+/m1/s1
• InChIKey: TYQKHAYYOMOFHK-PCEJQYDGSA-N
• XLogP: -3.17
• TPSA: 376.88 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.89
LogP ≤ 5	-3.17
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 (3S)-4-amino-3-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-6-amino-2-ethylhexanoyl]amino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-amino-3-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-6-amino-2-ethylhexanoyl]amino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid (CID 58071031) is (3S)-4-amino-3-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-6-amino-2-ethylhexanoyl]amino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-amino-3-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-6-amino-2-ethylhexanoyl]amino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-amino-3-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-6-amino-2-ethylhexanoyl]amino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid is CC[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O.

What is the InChIKey of (3S)-4-amino-3-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-6-amino-2-ethylhexanoyl]amino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid?

The InChIKey is TYQKHAYYOMOFHK-PCEJQYDGSA-N. The full InChI is InChI=1S/C32H59N11O9/c1-3-19(8-4-5-11-33)29(51)41-21(10-7-13-40-32(37)38)25(46)15-20(9-6-12-39-31(35)36)30(52)43-23(17-44)24(45)14-18(2)28(50)42-22(27(34)49)16-26(47)48/h18-23,44H,3-17,33H2,1-2H3,(H2,34,49)(H,41,51)(H,42,50)(H,43,52)(H,47,48)(H4,35,36,39)(H4,37,38,40)/t18-,19+,20-,21+,22+,23+/m1/s1.

What are the key properties of (3S)-4-amino-3-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-6-amino-2-ethylhexanoyl]amino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid?

(3S)-4-amino-3-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-6-amino-2-ethylhexanoyl]amino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 741.89 g/mol, XLogP of -3.17, 29 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-amino-3-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S)-6-amino-2-ethylhexanoyl]amino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 58071031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).