(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(E)-nonadec-9-enoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoic acid

C30H56N6O5S — CID 164609994

About (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(E)-nonadec-9-enoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(E)-nonadec-9-enoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoic acid (PubChem CID 164609994) has the molecular formula C30H56N6O5S and a molecular weight of 612.88 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(E)-nonadec-9-enoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(E)-nonadec-9-enoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoic acid
• PubChem CID: 164609994
• Molecular Formula: C30H56N6O5S
• Molecular Weight: 612.88 g/mol
• Exact Mass: 612.40
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(E)-nonadec-9-enoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoic acid
• SMILES: CCCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C30H56N6O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26(37)36-25(23-42)28(39)34-22-27(38)35-24(29(40)41)19-18-21-33-30(31)32/h10-11,24-25,42H,2-9,12-23H2,1H3,(H,34,39)(H,35,38)(H,36,37)(H,40,41)(H4,31,32,33)/b11-10+/t24-,25-/m0/s1
• InChIKey: UZZUAFVZKKJSSL-VEJRGLATSA-N
• XLogP: 3.57
• TPSA: 189.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.88
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(E)-nonadec-9-enoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(E)-nonadec-9-enoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoic acid (CID 164609994) is (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(E)-nonadec-9-enoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(E)-nonadec-9-enoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(E)-nonadec-9-enoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoic acid is CCCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(E)-nonadec-9-enoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoic acid?

The InChIKey is UZZUAFVZKKJSSL-VEJRGLATSA-N. The full InChI is InChI=1S/C30H56N6O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26(37)36-25(23-42)28(39)34-22-27(38)35-24(29(40)41)19-18-21-33-30(31)32/h10-11,24-25,42H,2-9,12-23H2,1H3,(H,34,39)(H,35,38)(H,36,37)(H,40,41)(H4,31,32,33)/b11-10+/t24-,25-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(E)-nonadec-9-enoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(E)-nonadec-9-enoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoic acid has a molecular weight of 612.88 g/mol, XLogP of 3.57, 27 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(E)-nonadec-9-enoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 164609994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).