(4R)-N-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5R,8R,9S,10S,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

C31H53N7O4 — CID 138551091

About (4R)-N-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5R,8R,9S,10S,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-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5R,8R,9S,10S,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 138551091) has the molecular formula C31H53N7O4 and a molecular weight of 587.81 g/mol. Its IUPAC name is (4R)-N-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5R,8R,9S,10S,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-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5R,8R,9S,10S,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: 138551091
• Molecular Formula: C31H53N7O4
• Molecular Weight: 587.81 g/mol
• Exact Mass: 587.42
• IUPAC Name: (4R)-N-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5R,8R,9S,10S,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)NC(CCC1(C)NN1)C(=O)NCN=[N+]=[N-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C
• InChI: InChI=1S/C31H53N7O4/c1-18(5-10-27(41)35-25(12-14-30(3)36-37-30)28(42)33-17-34-38-32)22-8-9-23-21-7-6-19-15-20(39)11-13-29(19,2)24(21)16-26(40)31(22,23)4/h18-26,36-37,39-40H,5-17H2,1-4H3,(H,33,42)(H,35,41)/t18-,19-,20-,21+,22-,23+,24+,25?,26?,29+,31-/m1/s1
• InChIKey: MKYBIXGEHYGQDX-HYJYWPLLSA-N
• XLogP: 3.87
• TPSA: 191.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.81
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5R,8R,9S,10S,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-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5R,8R,9S,10S,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 138551091) is (4R)-N-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5R,8R,9S,10S,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-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5R,8R,9S,10S,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-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5R,8R,9S,10S,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)NC(CCC1(C)NN1)C(=O)NCN=[N+]=[N-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C.

What is the InChIKey of (4R)-N-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5R,8R,9S,10S,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 MKYBIXGEHYGQDX-HYJYWPLLSA-N. The full InChI is InChI=1S/C31H53N7O4/c1-18(5-10-27(41)35-25(12-14-30(3)36-37-30)28(42)33-17-34-38-32)22-8-9-23-21-7-6-19-15-20(39)11-13-29(19,2)24(21)16-26(40)31(22,23)4/h18-26,36-37,39-40H,5-17H2,1-4H3,(H,33,42)(H,35,41)/t18-,19-,20-,21+,22-,23+,24+,25?,26?,29+,31-/m1/s1.

What are the key properties of (4R)-N-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5R,8R,9S,10S,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-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5R,8R,9S,10S,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 587.81 g/mol, XLogP of 3.87, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5R,8R,9S,10S,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 138551091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).