(4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

C25H46N6O8 — CID 24850918

About (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 24850918) has the molecular formula C25H46N6O8 and a molecular weight of 558.68 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 24850918
• Molecular Formula: C25H46N6O8
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.34
• IUPAC Name: (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C25H46N6O8/c1-14(2)11-16(13-20(32)31-39)23(36)30-19(12-15(3)4)25(38)29-18(8-9-21(33)34)24(37)28-17(22(27)35)7-5-6-10-26/h14-19,39H,5-13,26H2,1-4H3,(H2,27,35)(H,28,37)(H,29,38)(H,30,36)(H,31,32)(H,33,34)/t16-,17+,18+,19+/m1/s1
• InChIKey: MEMYFSVNOZMMPF-XWSJACJDSA-N
• XLogP: -0.48
• TPSA: 243.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	-0.48
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 (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 24850918) is (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is MEMYFSVNOZMMPF-XWSJACJDSA-N. The full InChI is InChI=1S/C25H46N6O8/c1-14(2)11-16(13-20(32)31-39)23(36)30-19(12-15(3)4)25(38)29-18(8-9-21(33)34)24(37)28-17(22(27)35)7-5-6-10-26/h14-19,39H,5-13,26H2,1-4H3,(H2,27,35)(H,28,37)(H,29,38)(H,30,36)(H,31,32)(H,33,34)/t16-,17+,18+,19+/m1/s1.

What are the key properties of (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 558.68 g/mol, XLogP of -0.48, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 24850918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).