(4S)-5-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

C21H37N5O7S — CID 123995308

About (4S)-5-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 123995308) has the molecular formula C21H37N5O7S and a molecular weight of 503.62 g/mol. Its IUPAC name is (4S)-5-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 123995308
• Molecular Formula: C21H37N5O7S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.24
• IUPAC Name: (4S)-5-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C=O)CCC(N)=O
• InChI: InChI=1S/C21H37N5O7S/c1-4-12(2)18(26-19(31)14(22)9-10-34-3)21(33)25-15(6-8-17(29)30)20(32)24-13(11-27)5-7-16(23)28/h11-15,18H,4-10,22H2,1-3H3,(H2,23,28)(H,24,32)(H,25,33)(H,26,31)(H,29,30)/t12-,13-,14-,15-,18-/m0/s1
• InChIKey: JTTZGSPEBJENBO-PQKJENKHSA-N
• XLogP: -1.10
• TPSA: 210.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (CID 123995308) is (4S)-5-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C=O)CCC(N)=O.

What is the InChIKey of (4S)-5-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is JTTZGSPEBJENBO-PQKJENKHSA-N. The full InChI is InChI=1S/C21H37N5O7S/c1-4-12(2)18(26-19(31)14(22)9-10-34-3)21(33)25-15(6-8-17(29)30)20(32)24-13(11-27)5-7-16(23)28/h11-15,18H,4-10,22H2,1-3H3,(H2,23,28)(H,24,32)(H,25,33)(H,26,31)(H,29,30)/t12-,13-,14-,15-,18-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 503.62 g/mol, XLogP of -1.10, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123995308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).