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

C31H57N5O3 — CID 11364837

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

(4R)-N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (PubChem CID 11364837) has the molecular formula C31H57N5O3 and a molecular weight of 547.83 g/mol. Its IUPAC name is (4R)-N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

Molecular Properties

• Compound Name: (4R)-N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
• PubChem CID: 11364837
• Molecular Formula: C31H57N5O3
• Molecular Weight: 547.83 g/mol
• Exact Mass: 547.45
• IUPAC Name: (4R)-N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
• SMILES: C[C@H](CCC(=O)NCCCNCCCN=C(N)N)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
• InChI: InChI=1S/C31H57N5O3/c1-20(6-11-28(39)35-16-4-14-34-15-5-17-36-29(32)33)24-9-10-25-23-8-7-21-18-22(37)12-13-30(21,2)26(23)19-27(38)31(24,25)3/h20-27,34,37-38H,4-19H2,1-3H3,(H,35,39)(H4,32,33,36)/t20-,21-,22-,23+,24-,25+,26+,27+,30+,31-/m1/s1
• InChIKey: KNOXRTLFJVOBKB-YIHQWROLSA-N
• XLogP: 3.15
• TPSA: 145.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.83
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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 (4R)-N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The IUPAC name of (4R)-N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (CID 11364837) is (4R)-N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

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

The canonical SMILES for (4R)-N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is C[C@H](CCC(=O)NCCCNCCCN=C(N)N)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.

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

The InChIKey is KNOXRTLFJVOBKB-YIHQWROLSA-N. The full InChI is InChI=1S/C31H57N5O3/c1-20(6-11-28(39)35-16-4-14-34-15-5-17-36-29(32)33)24-9-10-25-23-8-7-21-18-22(37)12-13-30(21,2)26(23)19-27(38)31(24,25)3/h20-27,34,37-38H,4-19H2,1-3H3,(H,35,39)(H4,32,33,36)/t20-,21-,22-,23+,24-,25+,26+,27+,30+,31-/m1/s1.

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

(4R)-N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide has a molecular weight of 547.83 g/mol, XLogP of 3.15, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is sourced from PubChem (CID 11364837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).