(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid

C16H31N5O5S — CID 145456641

About (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 145456641) has the molecular formula C16H31N5O5S and a molecular weight of 405.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 145456641
• Molecular Formula: C16H31N5O5S
• Molecular Weight: 405.52 g/mol
• Exact Mass: 405.20
• IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)C(=O)O
• InChI: InChI=1S/C16H31N5O5S/c1-27-9-7-12(16(25)26)21-15(24)11(5-6-13(19)22)20-14(23)10(18)4-2-3-8-17/h10-12H,2-9,17-18H2,1H3,(H2,19,22)(H,20,23)(H,21,24)(H,25,26)/t10-,11-,12-/m0/s1
• InChIKey: CKSBRMUOQDNPKZ-SRVKXCTJSA-N
• XLogP: -1.48
• TPSA: 190.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.52
LogP ≤ 5	-1.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 145456641) is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is CKSBRMUOQDNPKZ-SRVKXCTJSA-N. The full InChI is InChI=1S/C16H31N5O5S/c1-27-9-7-12(16(25)26)21-15(24)11(5-6-13(19)22)20-14(23)10(18)4-2-3-8-17/h10-12H,2-9,17-18H2,1H3,(H2,19,22)(H,20,23)(H,21,24)(H,25,26)/t10-,11-,12-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 405.52 g/mol, XLogP of -1.48, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 145456641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).