N-[1-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylpropan-2-yl]sulfanylethylamino]formamide

C26H46N2OS — CID 145089869

About N-[1-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylpropan-2-yl]sulfanylethylamino]formamide

N-[1-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylpropan-2-yl]sulfanylethylamino]formamide (PubChem CID 145089869) has the molecular formula C26H46N2OS and a molecular weight of 434.73 g/mol. Its IUPAC name is N-[1-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylpropan-2-yl]sulfanylethylamino]formamide.

Molecular Properties

• Compound Name: N-[1-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylpropan-2-yl]sulfanylethylamino]formamide
• PubChem CID: 145089869
• Molecular Formula: C26H46N2OS
• Molecular Weight: 434.73 g/mol
• Exact Mass: 434.33
• IUPAC Name: N-[1-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylpropan-2-yl]sulfanylethylamino]formamide
• SMILES: CC(NNC=O)SC(C)(C)CC1CCC2C3CCC4CCCCC4(C)C3CCC12C
• InChI: InChI=1S/C26H46N2OS/c1-18(28-27-17-29)30-24(2,3)16-20-10-12-22-21-11-9-19-8-6-7-14-25(19,4)23(21)13-15-26(20,22)5/h17-23,28H,6-16H2,1-5H3,(H,27,29)
• InChIKey: SCGYBUNLBDUEJW-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.73
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylpropan-2-yl]sulfanylethylamino]formamide?

The IUPAC name of N-[1-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylpropan-2-yl]sulfanylethylamino]formamide (CID 145089869) is N-[1-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylpropan-2-yl]sulfanylethylamino]formamide.

What is the SMILES notation for N-[1-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylpropan-2-yl]sulfanylethylamino]formamide?

The canonical SMILES for N-[1-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylpropan-2-yl]sulfanylethylamino]formamide is CC(NNC=O)SC(C)(C)CC1CCC2C3CCC4CCCCC4(C)C3CCC12C.

What is the InChIKey of N-[1-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylpropan-2-yl]sulfanylethylamino]formamide?

The InChIKey is SCGYBUNLBDUEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2OS/c1-18(28-27-17-29)30-24(2,3)16-20-10-12-22-21-11-9-19-8-6-7-14-25(19,4)23(21)13-15-26(20,22)5/h17-23,28H,6-16H2,1-5H3,(H,27,29).

What are the key properties of N-[1-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylpropan-2-yl]sulfanylethylamino]formamide?

N-[1-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylpropan-2-yl]sulfanylethylamino]formamide has a molecular weight of 434.73 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylpropan-2-yl]sulfanylethylamino]formamide is sourced from PubChem (CID 145089869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).