2-amino-5-[[amino-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]methylidene]amino]pentanoic acid

C30H52N4O6 — CID 67579440

About 2-amino-5-[[amino-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]methylidene]amino]pentanoic acid

2-amino-5-[[amino-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]methylidene]amino]pentanoic acid (PubChem CID 67579440) has the molecular formula C30H52N4O6 and a molecular weight of 564.77 g/mol. Its IUPAC name is 2-amino-5-[[amino-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]methylidene]amino]pentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[amino-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]methylidene]amino]pentanoic acid
• PubChem CID: 67579440
• Molecular Formula: C30H52N4O6
• Molecular Weight: 564.77 g/mol
• Exact Mass: 564.39
• IUPAC Name: 2-amino-5-[[amino-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]methylidene]amino]pentanoic acid
• SMILES: CC(CCC(=O)N/C(N)=N/CCCC(N)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
• InChI: InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-28(32)33-12-4-5-22(31)27(39)40)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15,31H2,1-3H3,(H,39,40)(H3,32,33,34,38)
• InChIKey: CXNINZGUVHRCMH-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 191.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.77
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[amino-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]methylidene]amino]pentanoic acid?

The IUPAC name of 2-amino-5-[[amino-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]methylidene]amino]pentanoic acid (CID 67579440) is 2-amino-5-[[amino-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]methylidene]amino]pentanoic acid.

What is the SMILES notation for 2-amino-5-[[amino-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]methylidene]amino]pentanoic acid?

The canonical SMILES for 2-amino-5-[[amino-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]methylidene]amino]pentanoic acid is CC(CCC(=O)N/C(N)=N/CCCC(N)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C.

What is the InChIKey of 2-amino-5-[[amino-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]methylidene]amino]pentanoic acid?

The InChIKey is CXNINZGUVHRCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N4O6/c1-16(6-9-25(38)34-28(32)33-12-4-5-22(31)27(39)40)19-7-8-20-26-21(15-24(37)30(19,20)3)29(2)11-10-18(35)13-17(29)14-23(26)36/h16-24,26,35-37H,4-15,31H2,1-3H3,(H,39,40)(H3,32,33,34,38).

What are the key properties of 2-amino-5-[[amino-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]methylidene]amino]pentanoic acid?

2-amino-5-[[amino-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]methylidene]amino]pentanoic acid has a molecular weight of 564.77 g/mol, XLogP of 1.99, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[amino-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]methylidene]amino]pentanoic acid is sourced from PubChem (CID 67579440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).