(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-phenylpropanoyl]amino]pentanamide

C23H36N6O3S2 — CID 11598661

About (2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-phenylpropanoyl]amino]pentanamide

(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-phenylpropanoyl]amino]pentanamide (PubChem CID 11598661) has the molecular formula C23H36N6O3S2 and a molecular weight of 508.71 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-phenylpropanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-phenylpropanoyl]amino]pentanamide
• PubChem CID: 11598661
• Molecular Formula: C23H36N6O3S2
• Molecular Weight: 508.71 g/mol
• Exact Mass: 508.23
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-phenylpropanoyl]amino]pentanamide
• SMILES: NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCCC[C@@H]1CCSS1
• InChI: InChI=1S/C23H36N6O3S2/c24-21(31)18(10-6-13-27-23(25)26)29-22(32)19(15-16-7-2-1-3-8-16)28-20(30)11-5-4-9-17-12-14-33-34-17/h1-3,7-8,17-19H,4-6,9-15H2,(H2,24,31)(H,28,30)(H,29,32)(H4,25,26,27)/t17-,18+,19-/m1/s1
• InChIKey: OLHMLELAENTRGB-CEXWTWQISA-N
• XLogP: 1.45
• TPSA: 165.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.71
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-phenylpropanoyl]amino]pentanamide?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-phenylpropanoyl]amino]pentanamide (CID 11598661) is (2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-phenylpropanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-phenylpropanoyl]amino]pentanamide?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-phenylpropanoyl]amino]pentanamide is NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCCC[C@@H]1CCSS1.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-phenylpropanoyl]amino]pentanamide?

The InChIKey is OLHMLELAENTRGB-CEXWTWQISA-N. The full InChI is InChI=1S/C23H36N6O3S2/c24-21(31)18(10-6-13-27-23(25)26)29-22(32)19(15-16-7-2-1-3-8-16)28-20(30)11-5-4-9-17-12-14-33-34-17/h1-3,7-8,17-19H,4-6,9-15H2,(H2,24,31)(H,28,30)(H,29,32)(H4,25,26,27)/t17-,18+,19-/m1/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-phenylpropanoyl]amino]pentanamide?

(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-phenylpropanoyl]amino]pentanamide has a molecular weight of 508.71 g/mol, XLogP of 1.45, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-phenylpropanoyl]amino]pentanamide is sourced from PubChem (CID 11598661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).