(2S)-2-amino-5-[[(2R)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C16H29N7O7S — CID 134533540

About (2S)-2-amino-5-[[(2R)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 134533540) has the molecular formula C16H29N7O7S and a molecular weight of 463.52 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 134533540
• Molecular Formula: C16H29N7O7S
• Molecular Weight: 463.52 g/mol
• Exact Mass: 463.18
• IUPAC Name: (2S)-2-amino-5-[[(2R)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(=O)O)C(=O)O
• InChI: InChI=1S/C16H29N7O7S/c17-8(14(27)28)3-4-11(24)23-10(7-31)13(26)21-6-12(25)22-9(15(29)30)2-1-5-20-16(18)19/h8-10,31H,1-7,17H2,(H,21,26)(H,22,25)(H,23,24)(H,27,28)(H,29,30)(H4,18,19,20)/t8-,9-,10-/m0/s1
• InChIKey: GJWATRRTWWFOKO-GUBZILKMSA-N
• XLogP: -3.67
• TPSA: 252.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.52
LogP ≤ 5	-3.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[(2R)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 134533540) is (2S)-2-amino-5-[[(2R)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is NC(N)=NCCC[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is GJWATRRTWWFOKO-GUBZILKMSA-N. The full InChI is InChI=1S/C16H29N7O7S/c17-8(14(27)28)3-4-11(24)23-10(7-31)13(26)21-6-12(25)22-9(15(29)30)2-1-5-20-16(18)19/h8-10,31H,1-7,17H2,(H,21,26)(H,22,25)(H,23,24)(H,27,28)(H,29,30)(H4,18,19,20)/t8-,9-,10-/m0/s1.

What are the key properties of (2S)-2-amino-5-[[(2R)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[(2R)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 463.52 g/mol, XLogP of -3.67, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2R)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 134533540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).