N-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-(3,7,12-trihydroxy-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

C31H53N7O5 — CID 138550820

About N-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-(3,7,12-trihydroxy-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

N-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-(3,7,12-trihydroxy-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 138550820) has the molecular formula C31H53N7O5 and a molecular weight of 603.81 g/mol. Its IUPAC name is N-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-(3,7,12-trihydroxy-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: N-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-(3,7,12-trihydroxy-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: 138550820
• Molecular Formula: C31H53N7O5
• Molecular Weight: 603.81 g/mol
• Exact Mass: 603.41
• IUPAC Name: N-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-(3,7,12-trihydroxy-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: CC(CCC(=O)NC(CCC1(C)NN1)C(=O)NCN=[N+]=[N-])C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
• InChI: InChI=1S/C31H53N7O5/c1-17(5-8-26(42)35-23(10-12-30(3)36-37-30)28(43)33-16-34-38-32)20-6-7-21-27-22(15-25(41)31(20,21)4)29(2)11-9-19(39)13-18(29)14-24(27)40/h17-25,27,36-37,39-41H,5-16H2,1-4H3,(H,33,43)(H,35,42)
• InChIKey: MOBCXOCSXRVJBI-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 211.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.81
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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 N-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-(3,7,12-trihydroxy-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 N-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-(3,7,12-trihydroxy-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 138550820) is N-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-(3,7,12-trihydroxy-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 N-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-(3,7,12-trihydroxy-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 N-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-(3,7,12-trihydroxy-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 CC(CCC(=O)NC(CCC1(C)NN1)C(=O)NCN=[N+]=[N-])C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C.

What is the InChIKey of N-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-(3,7,12-trihydroxy-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 MOBCXOCSXRVJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N7O5/c1-17(5-8-26(42)35-23(10-12-30(3)36-37-30)28(43)33-16-34-38-32)20-6-7-21-27-22(15-25(41)31(20,21)4)29(2)11-9-19(39)13-18(29)14-24(27)40/h17-25,27,36-37,39-41H,5-16H2,1-4H3,(H,33,43)(H,35,42).

What are the key properties of N-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-(3,7,12-trihydroxy-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?

N-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-(3,7,12-trihydroxy-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 603.81 g/mol, XLogP of 2.84, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-4-(3,7,12-trihydroxy-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 138550820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).