(4R)-4-[(3S,10S,13S,17S)-3-[3-[2-(aminomethylamino)ethylamino]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]-4-hydroxy-N-propan-2-ylbutanamide

C32H61N5O2 — CID 142305141

About (4R)-4-[(3S,10S,13S,17S)-3-[3-[2-(aminomethylamino)ethylamino]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]-4-hydroxy-N-propan-2-ylbutanamide

(4R)-4-[(3S,10S,13S,17S)-3-[3-[2-(aminomethylamino)ethylamino]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]-4-hydroxy-N-propan-2-ylbutanamide (PubChem CID 142305141) has the molecular formula C32H61N5O2 and a molecular weight of 547.87 g/mol. Its IUPAC name is (4R)-4-[(3S,10S,13S,17S)-3-[3-[2-(aminomethylamino)ethylamino]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]-4-hydroxy-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: (4R)-4-[(3S,10S,13S,17S)-3-[3-[2-(aminomethylamino)ethylamino]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]-4-hydroxy-N-propan-2-ylbutanamide
• PubChem CID: 142305141
• Molecular Formula: C32H61N5O2
• Molecular Weight: 547.87 g/mol
• Exact Mass: 547.48
• IUPAC Name: (4R)-4-[(3S,10S,13S,17S)-3-[3-[2-(aminomethylamino)ethylamino]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]-4-hydroxy-N-propan-2-ylbutanamide
• SMILES: CC(C)NC(=O)CC[C@@H](O)[C@H]1CCC2C3CCC4C[C@@H](NCCCNCCNCN)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C32H61N5O2/c1-22(2)37-30(39)11-10-29(38)28-9-8-26-25-7-6-23-20-24(36-17-5-16-34-18-19-35-21-33)12-14-31(23,3)27(25)13-15-32(26,28)4/h22-29,34-36,38H,5-21,33H2,1-4H3,(H,37,39)/t23?,24-,25?,26?,27?,28+,29+,31-,32-/m0/s1
• InChIKey: IJPZTUZLMQRRHF-HAGKZRFJSA-N
• XLogP: 3.75
• TPSA: 111.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.87
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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,13S,17S)-3-[3-[2-(aminomethylamino)ethylamino]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]-4-hydroxy-N-propan-2-ylbutanamide?

The IUPAC name of (4R)-4-[(3S,10S,13S,17S)-3-[3-[2-(aminomethylamino)ethylamino]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]-4-hydroxy-N-propan-2-ylbutanamide (CID 142305141) is (4R)-4-[(3S,10S,13S,17S)-3-[3-[2-(aminomethylamino)ethylamino]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]-4-hydroxy-N-propan-2-ylbutanamide.

What is the SMILES notation for (4R)-4-[(3S,10S,13S,17S)-3-[3-[2-(aminomethylamino)ethylamino]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]-4-hydroxy-N-propan-2-ylbutanamide?

The canonical SMILES for (4R)-4-[(3S,10S,13S,17S)-3-[3-[2-(aminomethylamino)ethylamino]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]-4-hydroxy-N-propan-2-ylbutanamide is CC(C)NC(=O)CC[C@@H](O)[C@H]1CCC2C3CCC4C[C@@H](NCCCNCCNCN)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (4R)-4-[(3S,10S,13S,17S)-3-[3-[2-(aminomethylamino)ethylamino]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]-4-hydroxy-N-propan-2-ylbutanamide?

The InChIKey is IJPZTUZLMQRRHF-HAGKZRFJSA-N. The full InChI is InChI=1S/C32H61N5O2/c1-22(2)37-30(39)11-10-29(38)28-9-8-26-25-7-6-23-20-24(36-17-5-16-34-18-19-35-21-33)12-14-31(23,3)27(25)13-15-32(26,28)4/h22-29,34-36,38H,5-21,33H2,1-4H3,(H,37,39)/t23?,24-,25?,26?,27?,28+,29+,31-,32-/m0/s1.

What are the key properties of (4R)-4-[(3S,10S,13S,17S)-3-[3-[2-(aminomethylamino)ethylamino]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]-4-hydroxy-N-propan-2-ylbutanamide?

(4R)-4-[(3S,10S,13S,17S)-3-[3-[2-(aminomethylamino)ethylamino]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]-4-hydroxy-N-propan-2-ylbutanamide has a molecular weight of 547.87 g/mol, XLogP of 3.75, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S,10S,13S,17S)-3-[3-[2-(aminomethylamino)ethylamino]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]-4-hydroxy-N-propan-2-ylbutanamide is sourced from PubChem (CID 142305141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).