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

C30H50N2O4 — CID 174176777

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

2-[[2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 174176777) has the molecular formula C30H50N2O4 and a molecular weight of 502.74 g/mol. Its IUPAC name is 2-[[2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]-3-methylbutanoyl]amino]acetic acid
• PubChem CID: 174176777
• Molecular Formula: C30H50N2O4
• Molecular Weight: 502.74 g/mol
• Exact Mass: 502.38
• IUPAC Name: 2-[[2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]-3-methylbutanoyl]amino]acetic acid
• SMILES: CC(C)C(NC(=O)CCCC1CCC2C3CCC4CCCCC4(C)C3CCC12C)C(=O)NCC(=O)O
• InChI: InChI=1S/C30H50N2O4/c1-19(2)27(28(36)31-18-26(34)35)32-25(33)10-7-9-21-12-14-23-22-13-11-20-8-5-6-16-29(20,3)24(22)15-17-30(21,23)4/h19-24,27H,5-18H2,1-4H3,(H,31,36)(H,32,33)(H,34,35)
• InChIKey: IBTYFADCSIUHEI-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.74
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]-3-methylbutanoyl]amino]acetic acid (CID 174176777) is 2-[[2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]-3-methylbutanoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]-3-methylbutanoyl]amino]acetic acid is CC(C)C(NC(=O)CCCC1CCC2C3CCC4CCCCC4(C)C3CCC12C)C(=O)NCC(=O)O.

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

The InChIKey is IBTYFADCSIUHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N2O4/c1-19(2)27(28(36)31-18-26(34)35)32-25(33)10-7-9-21-12-14-23-22-13-11-20-8-5-6-16-29(20,3)24(22)15-17-30(21,23)4/h19-24,27H,5-18H2,1-4H3,(H,31,36)(H,32,33)(H,34,35).

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

2-[[2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 502.74 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 174176777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).