2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

C27H42N10O5S — CID 170721592

About 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 170721592) has the molecular formula C27H42N10O5S and a molecular weight of 618.77 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 170721592
• Molecular Formula: C27H42N10O5S
• Molecular Weight: 618.77 g/mol
• Exact Mass: 618.31
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1c[nH]c(=S)[nH]1)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C27H42N10O5S/c28-11-5-4-10-19(23(39)37-21(25(41)42)13-16-7-2-1-3-8-16)35-24(40)20(14-17-15-33-27(43)34-17)36-22(38)18(29)9-6-12-32-26(30)31/h1-3,7-8,15,18-21H,4-6,9-14,28-29H2,(H,35,40)(H,36,38)(H,37,39)(H,41,42)(H4,30,31,32)(H2,33,34,43)
• InChIKey: LSKVBZRVNKHWRN-UHFFFAOYSA-N
• XLogP: -1.09
• TPSA: 272.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.77
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	10
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (CID 170721592) is 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is NCCCCC(NC(=O)C(Cc1c[nH]c(=S)[nH]1)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is LSKVBZRVNKHWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N10O5S/c28-11-5-4-10-19(23(39)37-21(25(41)42)13-16-7-2-1-3-8-16)35-24(40)20(14-17-15-33-27(43)34-17)36-22(38)18(29)9-6-12-32-26(30)31/h1-3,7-8,15,18-21H,4-6,9-14,28-29H2,(H,35,40)(H,36,38)(H,37,39)(H,41,42)(H4,30,31,32)(H2,33,34,43).

What are the key properties of 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 618.77 g/mol, XLogP of -1.09, 19 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 170721592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).