(4R)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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

C30H49N3O4S — CID 71692140

About (4R)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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

(4R)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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 71692140) has the molecular formula C30H49N3O4S and a molecular weight of 547.81 g/mol. Its IUPAC name is (4R)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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: (4R)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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: 71692140
• Molecular Formula: C30H49N3O4S
• Molecular Weight: 547.81 g/mol
• Exact Mass: 547.34
• IUPAC Name: (4R)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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(C)Cc1nnc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)s1
• InChI: InChI=1S/C30H49N3O4S/c1-16(2)12-26-32-33-28(38-26)31-25(37)9-6-17(3)20-7-8-21-27-22(15-24(36)30(20,21)5)29(4)11-10-19(34)13-18(29)14-23(27)35/h16-24,27,34-36H,6-15H2,1-5H3,(H,31,33,37)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,29+,30-/m1/s1
• InChIKey: DYVKKZIVACUQKD-JQVXFMDBSA-N
• XLogP: 5.05
• TPSA: 115.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.81
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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 (4R)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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 71692140) is (4R)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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 (4R)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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 (4R)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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(C)Cc1nnc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)s1.

What is the InChIKey of (4R)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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 DYVKKZIVACUQKD-JQVXFMDBSA-N. The full InChI is InChI=1S/C30H49N3O4S/c1-16(2)12-26-32-33-28(38-26)31-25(37)9-6-17(3)20-7-8-21-27-22(15-24(36)30(20,21)5)29(4)11-10-19(34)13-18(29)14-23(27)35/h16-24,27,34-36H,6-15H2,1-5H3,(H,31,33,37)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,29+,30-/m1/s1.

What are the key properties of (4R)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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?

(4R)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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 547.81 g/mol, XLogP of 5.05, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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 71692140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).