(2R)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-6-(diaminomethylideneamino)-2-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]hexanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid

C26H44N10O6S — CID 131992043

About (2R)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-6-(diaminomethylideneamino)-2-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]hexanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-6-(diaminomethylideneamino)-2-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]hexanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 131992043) has the molecular formula C26H44N10O6S and a molecular weight of 624.77 g/mol. Its IUPAC name is (2R)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-6-(diaminomethylideneamino)-2-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]hexanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-6-(diaminomethylideneamino)-2-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]hexanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 131992043
• Molecular Formula: C26H44N10O6S
• Molecular Weight: 624.77 g/mol
• Exact Mass: 624.32
• IUPAC Name: (2R)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-6-(diaminomethylideneamino)-2-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]hexanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NC(N)=NCCCC[C@H](NC(=O)Cc1ccc(CNC=O)cc1)C(=O)N[C@@H](CCCNC(N)N)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C26H44N10O6S/c27-25(28)32-10-2-1-4-18(34-21(38)12-16-6-8-17(9-7-16)13-31-15-37)22(39)35-19(5-3-11-33-26(29)30)23(40)36-20(14-43)24(41)42/h6-9,15,18-20,26,33,43H,1-5,10-14,29-30H2,(H,31,37)(H,34,38)(H,35,39)(H,36,40)(H,41,42)(H4,27,28,32)/t18-,19-,20-/m0/s1
• InChIKey: IJTYAZUOVWRJHX-UFYCRDLUSA-N
• XLogP: -3.04
• TPSA: 282.17 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.77
LogP ≤ 5	-3.04
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (2R)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-6-(diaminomethylideneamino)-2-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]hexanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-6-(diaminomethylideneamino)-2-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]hexanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid (CID 131992043) is (2R)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-6-(diaminomethylideneamino)-2-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]hexanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-6-(diaminomethylideneamino)-2-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]hexanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-6-(diaminomethylideneamino)-2-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]hexanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid is NC(N)=NCCCC[C@H](NC(=O)Cc1ccc(CNC=O)cc1)C(=O)N[C@@H](CCCNC(N)N)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-6-(diaminomethylideneamino)-2-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]hexanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is IJTYAZUOVWRJHX-UFYCRDLUSA-N. The full InChI is InChI=1S/C26H44N10O6S/c27-25(28)32-10-2-1-4-18(34-21(38)12-16-6-8-17(9-7-16)13-31-15-37)22(39)35-19(5-3-11-33-26(29)30)23(40)36-20(14-43)24(41)42/h6-9,15,18-20,26,33,43H,1-5,10-14,29-30H2,(H,31,37)(H,34,38)(H,35,39)(H,36,40)(H,41,42)(H4,27,28,32)/t18-,19-,20-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-6-(diaminomethylideneamino)-2-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]hexanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-6-(diaminomethylideneamino)-2-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]hexanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 624.77 g/mol, XLogP of -3.04, 22 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-6-(diaminomethylideneamino)-2-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]hexanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 131992043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).