3-amino-N-[3-[[3-[[3-[[(7S,10S,12S,13R,17R)-7,12-dihydroxy-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanamide

C36H63N5O7 — CID 25110742

About 3-amino-N-[3-[[3-[[3-[[(7S,10S,12S,13R,17R)-7,12-dihydroxy-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanamide

3-amino-N-[3-[[3-[[3-[[(7S,10S,12S,13R,17R)-7,12-dihydroxy-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanamide (PubChem CID 25110742) has the molecular formula C36H63N5O7 and a molecular weight of 677.93 g/mol. Its IUPAC name is 3-amino-N-[3-[[3-[[3-[[(7S,10S,12S,13R,17R)-7,12-dihydroxy-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanamide.

Molecular Properties

• Compound Name: 3-amino-N-[3-[[3-[[3-[[(7S,10S,12S,13R,17R)-7,12-dihydroxy-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanamide
• PubChem CID: 25110742
• Molecular Formula: C36H63N5O7
• Molecular Weight: 677.93 g/mol
• Exact Mass: 677.47
• IUPAC Name: 3-amino-N-[3-[[3-[[3-[[(7S,10S,12S,13R,17R)-7,12-dihydroxy-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanamide
• SMILES: C[C@H](CCCO)[C@H]1CCC2C3C(O)CC4CC(NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCN)CC[C@]4(C)C3C[C@H](O)[C@@]21C
• InChI: InChI=1S/C36H63N5O7/c1-22(5-4-18-42)25-6-7-26-34-27(21-29(44)36(25,26)3)35(2)13-8-24(19-23(35)20-28(34)43)41-33(48)12-17-40-32(47)11-16-39-31(46)10-15-38-30(45)9-14-37/h22-29,34,42-44H,4-21,37H2,1-3H3,(H,38,45)(H,39,46)(H,40,47)(H,41,48)/t22-,23?,24?,25-,26?,27?,28?,29+,34?,35+,36-/m1/s1
• InChIKey: PEYGCNCGCIRCBX-PCBYFUTBSA-N
• XLogP: 1.35
• TPSA: 203.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.93
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-amino-N-[3-[[3-[[3-[[(7S,10S,12S,13R,17R)-7,12-dihydroxy-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanamide (CID 25110742) is 3-amino-N-[3-[[3-[[3-[[(7S,10S,12S,13R,17R)-7,12-dihydroxy-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanamide.

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

The canonical SMILES for 3-amino-N-[3-[[3-[[3-[[(7S,10S,12S,13R,17R)-7,12-dihydroxy-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanamide is C[C@H](CCCO)[C@H]1CCC2C3C(O)CC4CC(NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCN)CC[C@]4(C)C3C[C@H](O)[C@@]21C.

What is the InChIKey of 3-amino-N-[3-[[3-[[3-[[(7S,10S,12S,13R,17R)-7,12-dihydroxy-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanamide?

The InChIKey is PEYGCNCGCIRCBX-PCBYFUTBSA-N. The full InChI is InChI=1S/C36H63N5O7/c1-22(5-4-18-42)25-6-7-26-34-27(21-29(44)36(25,26)3)35(2)13-8-24(19-23(35)20-28(34)43)41-33(48)12-17-40-32(47)11-16-39-31(46)10-15-38-30(45)9-14-37/h22-29,34,42-44H,4-21,37H2,1-3H3,(H,38,45)(H,39,46)(H,40,47)(H,41,48)/t22-,23?,24?,25-,26?,27?,28?,29+,34?,35+,36-/m1/s1.

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

3-amino-N-[3-[[3-[[3-[[(7S,10S,12S,13R,17R)-7,12-dihydroxy-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanamide has a molecular weight of 677.93 g/mol, XLogP of 1.35, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[3-[[3-[[3-[[(7S,10S,12S,13R,17R)-7,12-dihydroxy-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanamide is sourced from PubChem (CID 25110742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).