(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

C21H38N6O8 — CID 24851030

About (3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 24851030) has the molecular formula C21H38N6O8 and a molecular weight of 502.57 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 24851030
• Molecular Formula: C21H38N6O8
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.28
• IUPAC Name: (3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C21H38N6O8/c1-11(2)8-13(9-16(28)27-35)20(33)24-12(3)19(32)26-15(10-17(29)30)21(34)25-14(18(23)31)6-4-5-7-22/h11-15,35H,4-10,22H2,1-3H3,(H2,23,31)(H,24,33)(H,25,34)(H,26,32)(H,27,28)(H,29,30)/t12-,13+,14-,15-/m0/s1
• InChIKey: DSANLTPINPZCQQ-XGUBFFRZSA-N
• XLogP: -1.89
• TPSA: 243.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 24851030) is (3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is DSANLTPINPZCQQ-XGUBFFRZSA-N. The full InChI is InChI=1S/C21H38N6O8/c1-11(2)8-13(9-16(28)27-35)20(33)24-12(3)19(32)26-15(10-17(29)30)21(34)25-14(18(23)31)6-4-5-7-22/h11-15,35H,4-10,22H2,1-3H3,(H2,23,31)(H,24,33)(H,25,34)(H,26,32)(H,27,28)(H,29,30)/t12-,13+,14-,15-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 502.57 g/mol, XLogP of -1.89, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 24851030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).