N-[(5S)-6-amino-6-oxo-5-(sulfanylamino)hexyl]-17-butan-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide

C30H51N3O2S — CID 134319868

About N-[(5S)-6-amino-6-oxo-5-(sulfanylamino)hexyl]-17-butan-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide

N-[(5S)-6-amino-6-oxo-5-(sulfanylamino)hexyl]-17-butan-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide (PubChem CID 134319868) has the molecular formula C30H51N3O2S and a molecular weight of 517.82 g/mol. Its IUPAC name is N-[(5S)-6-amino-6-oxo-5-(sulfanylamino)hexyl]-17-butan-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(5S)-6-amino-6-oxo-5-(sulfanylamino)hexyl]-17-butan-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide
• PubChem CID: 134319868
• Molecular Formula: C30H51N3O2S
• Molecular Weight: 517.82 g/mol
• Exact Mass: 517.37
• IUPAC Name: N-[(5S)-6-amino-6-oxo-5-(sulfanylamino)hexyl]-17-butan-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide
• SMILES: CCC(C)C1CCC2C3CC=C4CC(C(=O)NCCCC[C@H](NS)C(N)=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C30H51N3O2S/c1-5-19(2)23-11-12-24-22-10-9-21-18-20(13-15-29(21,3)25(22)14-16-30(23,24)4)28(35)32-17-7-6-8-26(33-36)27(31)34/h9,19-20,22-26,33,36H,5-8,10-18H2,1-4H3,(H2,31,34)(H,32,35)/t19?,20?,22?,23?,24?,25?,26-,29?,30?/m0/s1
• InChIKey: DEPCHYIIRZUYNX-DKWRUGQBSA-N
• XLogP: 5.80
• TPSA: 84.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.82
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-6-amino-6-oxo-5-(sulfanylamino)hexyl]-17-butan-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide?

The IUPAC name of N-[(5S)-6-amino-6-oxo-5-(sulfanylamino)hexyl]-17-butan-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide (CID 134319868) is N-[(5S)-6-amino-6-oxo-5-(sulfanylamino)hexyl]-17-butan-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide.

What is the SMILES notation for N-[(5S)-6-amino-6-oxo-5-(sulfanylamino)hexyl]-17-butan-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide?

The canonical SMILES for N-[(5S)-6-amino-6-oxo-5-(sulfanylamino)hexyl]-17-butan-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide is CCC(C)C1CCC2C3CC=C4CC(C(=O)NCCCC[C@H](NS)C(N)=O)CCC4(C)C3CCC12C.

What is the InChIKey of N-[(5S)-6-amino-6-oxo-5-(sulfanylamino)hexyl]-17-butan-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide?

The InChIKey is DEPCHYIIRZUYNX-DKWRUGQBSA-N. The full InChI is InChI=1S/C30H51N3O2S/c1-5-19(2)23-11-12-24-22-10-9-21-18-20(13-15-29(21,3)25(22)14-16-30(23,24)4)28(35)32-17-7-6-8-26(33-36)27(31)34/h9,19-20,22-26,33,36H,5-8,10-18H2,1-4H3,(H2,31,34)(H,32,35)/t19?,20?,22?,23?,24?,25?,26-,29?,30?/m0/s1.

What are the key properties of N-[(5S)-6-amino-6-oxo-5-(sulfanylamino)hexyl]-17-butan-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide?

N-[(5S)-6-amino-6-oxo-5-(sulfanylamino)hexyl]-17-butan-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide has a molecular weight of 517.82 g/mol, XLogP of 5.80, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-6-amino-6-oxo-5-(sulfanylamino)hexyl]-17-butan-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide is sourced from PubChem (CID 134319868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).