(4R)-N-[1-(azidomethylamino)-4-(3-methyldiazirin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5S,8R,10S,13R,14S,17R)-3,7-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

C31H51N7O4 — CID 138550472

About (4R)-N-[1-(azidomethylamino)-4-(3-methyldiazirin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5S,8R,10S,13R,14S,17R)-3,7-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-methyldiazirin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5S,8R,10S,13R,14S,17R)-3,7-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 138550472) has the molecular formula C31H51N7O4 and a molecular weight of 585.79 g/mol. Its IUPAC name is (4R)-N-[1-(azidomethylamino)-4-(3-methyldiazirin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5S,8R,10S,13R,14S,17R)-3,7-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-methyldiazirin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5S,8R,10S,13R,14S,17R)-3,7-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: 138550472
• Molecular Formula: C31H51N7O4
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.40
• IUPAC Name: (4R)-N-[1-(azidomethylamino)-4-(3-methyldiazirin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5S,8R,10S,13R,14S,17R)-3,7-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)N=N1)C(=O)NCN=[N+]=[N-])[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C31H51N7O4/c1-18(5-8-26(41)35-24(11-14-31(4)36-37-31)28(42)33-17-34-38-32)21-6-7-22-27-23(10-13-30(21,22)3)29(2)12-9-20(39)15-19(29)16-25(27)40/h18-25,27,39-40H,5-17H2,1-4H3,(H,33,42)(H,35,41)/t18-,19+,20-,21-,22+,23?,24?,25?,27+,29+,30-/m1/s1
• InChIKey: UZNKZFGQHXNNBS-SPIXGPGXSA-N
• XLogP: 5.22
• TPSA: 172.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.79
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[1-(azidomethylamino)-4-(3-methyldiazirin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5S,8R,10S,13R,14S,17R)-3,7-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-methyldiazirin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5S,8R,10S,13R,14S,17R)-3,7-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 138550472) is (4R)-N-[1-(azidomethylamino)-4-(3-methyldiazirin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5S,8R,10S,13R,14S,17R)-3,7-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-methyldiazirin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5S,8R,10S,13R,14S,17R)-3,7-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-methyldiazirin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5S,8R,10S,13R,14S,17R)-3,7-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)N=N1)C(=O)NCN=[N+]=[N-])[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C.

What is the InChIKey of (4R)-N-[1-(azidomethylamino)-4-(3-methyldiazirin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5S,8R,10S,13R,14S,17R)-3,7-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 UZNKZFGQHXNNBS-SPIXGPGXSA-N. The full InChI is InChI=1S/C31H51N7O4/c1-18(5-8-26(41)35-24(11-14-31(4)36-37-31)28(42)33-17-34-38-32)21-6-7-22-27-23(10-13-30(21,22)3)29(2)12-9-20(39)15-19(29)16-25(27)40/h18-25,27,39-40H,5-17H2,1-4H3,(H,33,42)(H,35,41)/t18-,19+,20-,21-,22+,23?,24?,25?,27+,29+,30-/m1/s1.

What are the key properties of (4R)-N-[1-(azidomethylamino)-4-(3-methyldiazirin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5S,8R,10S,13R,14S,17R)-3,7-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-methyldiazirin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5S,8R,10S,13R,14S,17R)-3,7-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 585.79 g/mol, XLogP of 5.22, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[1-(azidomethylamino)-4-(3-methyldiazirin-3-yl)-1-oxobutan-2-yl]-4-[(3R,5S,8R,10S,13R,14S,17R)-3,7-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 138550472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).