(4R)-4-[(3S,10S,13R,17R)-3-[3-[4-(aminomethylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylpentanamide

C35H67N5O — CID 134356144

About (4R)-4-[(3S,10S,13R,17R)-3-[3-[4-(aminomethylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylpentanamide

(4R)-4-[(3S,10S,13R,17R)-3-[3-[4-(aminomethylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylpentanamide (PubChem CID 134356144) has the molecular formula C35H67N5O and a molecular weight of 573.96 g/mol. Its IUPAC name is (4R)-4-[(3S,10S,13R,17R)-3-[3-[4-(aminomethylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylpentanamide.

Molecular Properties

• Compound Name: (4R)-4-[(3S,10S,13R,17R)-3-[3-[4-(aminomethylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylpentanamide
• PubChem CID: 134356144
• Molecular Formula: C35H67N5O
• Molecular Weight: 573.96 g/mol
• Exact Mass: 573.53
• IUPAC Name: (4R)-4-[(3S,10S,13R,17R)-3-[3-[4-(aminomethylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylpentanamide
• SMILES: CC(C)NC(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4C[C@@H](NCCCNCCCCNCN)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C35H67N5O/c1-25(2)40-33(41)14-9-26(3)30-12-13-31-29-11-10-27-23-28(39-22-8-21-37-19-6-7-20-38-24-36)15-17-34(27,4)32(29)16-18-35(30,31)5/h25-32,37-39H,6-24,36H2,1-5H3,(H,40,41)/t26-,27?,28+,29?,30-,31?,32?,34+,35-/m1/s1
• InChIKey: OYXRJFOLKNXYQZ-NMWIAXOYSA-N
• XLogP: 5.81
• TPSA: 91.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.96
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,10S,13R,17R)-3-[3-[4-(aminomethylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylpentanamide?

The IUPAC name of (4R)-4-[(3S,10S,13R,17R)-3-[3-[4-(aminomethylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylpentanamide (CID 134356144) is (4R)-4-[(3S,10S,13R,17R)-3-[3-[4-(aminomethylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylpentanamide.

What is the SMILES notation for (4R)-4-[(3S,10S,13R,17R)-3-[3-[4-(aminomethylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylpentanamide?

The canonical SMILES for (4R)-4-[(3S,10S,13R,17R)-3-[3-[4-(aminomethylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylpentanamide is CC(C)NC(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4C[C@@H](NCCCNCCCCNCN)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (4R)-4-[(3S,10S,13R,17R)-3-[3-[4-(aminomethylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylpentanamide?

The InChIKey is OYXRJFOLKNXYQZ-NMWIAXOYSA-N. The full InChI is InChI=1S/C35H67N5O/c1-25(2)40-33(41)14-9-26(3)30-12-13-31-29-11-10-27-23-28(39-22-8-21-37-19-6-7-20-38-24-36)15-17-34(27,4)32(29)16-18-35(30,31)5/h25-32,37-39H,6-24,36H2,1-5H3,(H,40,41)/t26-,27?,28+,29?,30-,31?,32?,34+,35-/m1/s1.

What are the key properties of (4R)-4-[(3S,10S,13R,17R)-3-[3-[4-(aminomethylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylpentanamide?

(4R)-4-[(3S,10S,13R,17R)-3-[3-[4-(aminomethylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylpentanamide has a molecular weight of 573.96 g/mol, XLogP of 5.81, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S,10S,13R,17R)-3-[3-[4-(aminomethylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylpentanamide is sourced from PubChem (CID 134356144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).