2-amino-5-[[1-[[[[2-[(4-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]-(carboxymethyl)amino]-[3-[4-(3-aminopropylamino)butylamino]propyl]amino]-(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C30H56N10O12S2 — CID 91539145

About 2-amino-5-[[1-[[[[2-[(4-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]-(carboxymethyl)amino]-[3-[4-(3-aminopropylamino)butylamino]propyl]amino]-(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-[[[[2-[(4-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]-(carboxymethyl)amino]-[3-[4-(3-aminopropylamino)butylamino]propyl]amino]-(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 91539145) has the molecular formula C30H56N10O12S2 and a molecular weight of 812.97 g/mol. Its IUPAC name is 2-amino-5-[[1-[[[[2-[(4-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]-(carboxymethyl)amino]-[3-[4-(3-aminopropylamino)butylamino]propyl]amino]-(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-[[[[2-[(4-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]-(carboxymethyl)amino]-[3-[4-(3-aminopropylamino)butylamino]propyl]amino]-(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 91539145
• Molecular Formula: C30H56N10O12S2
• Molecular Weight: 812.97 g/mol
• Exact Mass: 812.35
• IUPAC Name: 2-amino-5-[[1-[[[[2-[(4-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]-(carboxymethyl)amino]-[3-[4-(3-aminopropylamino)butylamino]propyl]amino]-(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NCCCNCCCCNCCCN(N(CC(=O)O)C(=O)C(CS)NC(=O)CCC(N)C(=O)O)N(CC(=O)O)C(=O)C(CS)NC(=O)CCC(N)C(=O)O
• InChI: InChI=1S/C30H56N10O12S2/c31-9-3-12-34-10-1-2-11-35-13-4-14-40(38(15-25(43)44)27(47)21(17-53)36-23(41)7-5-19(32)29(49)50)39(16-26(45)46)28(48)22(18-54)37-24(42)8-6-20(33)30(51)52/h19-22,34-35,53-54H,1-18,31-33H2,(H,36,41)(H,37,42)(H,43,44)(H,45,46)(H,49,50)(H,51,52)
• InChIKey: CBGFHDWCTKLPHB-UHFFFAOYSA-N
• XLogP: -4.14
• TPSA: 353.38 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.97
LogP ≤ 5	-4.14
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-[[[[2-[(4-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]-(carboxymethyl)amino]-[3-[4-(3-aminopropylamino)butylamino]propyl]amino]-(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[1-[[[[2-[(4-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]-(carboxymethyl)amino]-[3-[4-(3-aminopropylamino)butylamino]propyl]amino]-(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 91539145) is 2-amino-5-[[1-[[[[2-[(4-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]-(carboxymethyl)amino]-[3-[4-(3-aminopropylamino)butylamino]propyl]amino]-(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[1-[[[[2-[(4-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]-(carboxymethyl)amino]-[3-[4-(3-aminopropylamino)butylamino]propyl]amino]-(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[1-[[[[2-[(4-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]-(carboxymethyl)amino]-[3-[4-(3-aminopropylamino)butylamino]propyl]amino]-(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is NCCCNCCCCNCCCN(N(CC(=O)O)C(=O)C(CS)NC(=O)CCC(N)C(=O)O)N(CC(=O)O)C(=O)C(CS)NC(=O)CCC(N)C(=O)O.

What is the InChIKey of 2-amino-5-[[1-[[[[2-[(4-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]-(carboxymethyl)amino]-[3-[4-(3-aminopropylamino)butylamino]propyl]amino]-(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is CBGFHDWCTKLPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N10O12S2/c31-9-3-12-34-10-1-2-11-35-13-4-14-40(38(15-25(43)44)27(47)21(17-53)36-23(41)7-5-19(32)29(49)50)39(16-26(45)46)28(48)22(18-54)37-24(42)8-6-20(33)30(51)52/h19-22,34-35,53-54H,1-18,31-33H2,(H,36,41)(H,37,42)(H,43,44)(H,45,46)(H,49,50)(H,51,52).

What are the key properties of 2-amino-5-[[1-[[[[2-[(4-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]-(carboxymethyl)amino]-[3-[4-(3-aminopropylamino)butylamino]propyl]amino]-(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[1-[[[[2-[(4-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]-(carboxymethyl)amino]-[3-[4-(3-aminopropylamino)butylamino]propyl]amino]-(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 812.97 g/mol, XLogP of -4.14, 32 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-[[[[2-[(4-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]-(carboxymethyl)amino]-[3-[4-(3-aminopropylamino)butylamino]propyl]amino]-(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 91539145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).