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

C28H45N3O4S — CID 124868457

IUPAC(4R)-4-[(3R,5R,7S,8S,9R,10S,13R,14R,17S)-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]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCOCc1nnc(NC(=O)CC[C@@H](C)[C@@H]2CC[C@@H]3[C@@H]4[C@@H](CC[C@@]32C)[C@@]2(C)CC[C@@H](O)C[C@@H]2C[C@@H]4O)s1
InChIInChI=1S/C28H45N3O4S/c1-16(5-8-23(34)29-26-31-30-24(36-26)15-35-4)19-6-7-20-25-21(10-12-28(19,20)3)27(2)11-9-18(32)13-17(27)14-22(25)33/h16-22,25,32-33H,5-15H2,1-4H3,(H,29,31,34)/t16-,17-,18-,19+,20-,21-,22+,25-,27+,28-/m1/s1
InChIKeyJMORSJRRLPDATA-CUUKNXJUSA-N
MW519.75 g/mol
LogP5.03
Rot. Bonds7

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

(4R)-4-[(3R,5R,7S,8S,9R,10S,13R,14R,17S)-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]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pentanamide (PubChem CID 124868457) has the molecular formula C28H45N3O4S and a molecular weight of 519.75 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,7S,8S,9R,10S,13R,14R,17S)-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]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pentanamide.

Molecular Properties

Compound Name(4R)-4-[(3R,5R,7S,8S,9R,10S,13R,14R,17S)-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]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pentanamide
PubChem CID124868457
Molecular FormulaC28H45N3O4S
Molecular Weight519.75 g/mol
Exact Mass519.31
IUPAC Name(4R)-4-[(3R,5R,7S,8S,9R,10S,13R,14R,17S)-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]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCOCc1nnc(NC(=O)CC[C@@H](C)[C@@H]2CC[C@@H]3[C@@H]4[C@@H](CC[C@@]32C)[C@@]2(C)CC[C@@H](O)C[C@@H]2C[C@@H]4O)s1
InChIInChI=1S/C28H45N3O4S/c1-16(5-8-23(34)29-26-31-30-24(36-26)15-35-4)19-6-7-20-25-21(10-12-28(19,20)3)27(2)11-9-18(32)13-17(27)14-22(25)33/h16-22,25,32-33H,5-15H2,1-4H3,(H,29,31,34)/t16-,17-,18-,19+,20-,21-,22+,25-,27+,28-/m1/s1
InChIKeyJMORSJRRLPDATA-CUUKNXJUSA-N
XLogP5.03
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.75
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4R)-4-[(3R,5R,7S,8S,9R,10S,13R,14R,17S)-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]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pentanamide with MolForge

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Related Compounds

(4R)-4-[(3R,5S,7S,8R,9S,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]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 52994416
(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
(4R)-4-[(3R,5S,7S,8R,9S,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]-N-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide
CID 52994341
methyl (4R)-4-[(3R,5R,7S,8R,9S,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]pentanoate
CID 13229461
(4R)-4-[(3R,5S,7S,8R,9S,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]-N-(3,5-dimethoxyphenyl)pentanamide
CID 52994326
(4S)-4-[(3S,5R,7R,8S,9R,10S,13S,14R,17S)-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]pentanehydrazide
CID 124916341
(4R)-4-[(3R,5R,7R,8R,9R,10S,13R,14R,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]pentanoate
CID 11876176
(4R)-4-[(3S,5R,7R,8S,9R,10S,13R,14S,17S)-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]pentanoate
CID 11865481
methyl 2-[[(4R)-4-[(3R,5S,7S,8R,9S,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]pentanoyl]amino]acetate
CID 52994378
methyl 4-[[(4R)-4-[(3R,5S,7S,8R,9S,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]pentanoyl]amino]-1,1-dioxothiane-4-carboxylate
CID 56929471
methyl 4-[[(4R)-4-[(3R,5S,8R,9S,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]pentanoyl]amino]butanoate
CID 142613592
ethyl 2-[2-[4-(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)pentanoylamino]-1,3-thiazol-4-yl]acetate
CID 75973914

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,7S,8S,9R,10S,13R,14R,17S)-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]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pentanamide?
The IUPAC name of (4R)-4-[(3R,5R,7S,8S,9R,10S,13R,14R,17S)-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]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pentanamide (CID 124868457) is (4R)-4-[(3R,5R,7S,8S,9R,10S,13R,14R,17S)-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]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pentanamide.
What is the SMILES notation for (4R)-4-[(3R,5R,7S,8S,9R,10S,13R,14R,17S)-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]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pentanamide?
The canonical SMILES for (4R)-4-[(3R,5R,7S,8S,9R,10S,13R,14R,17S)-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]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pentanamide is COCc1nnc(NC(=O)CC[C@@H](C)[C@@H]2CC[C@@H]3[C@@H]4[C@@H](CC[C@@]32C)[C@@]2(C)CC[C@@H](O)C[C@@H]2C[C@@H]4O)s1.
What is the InChIKey of (4R)-4-[(3R,5R,7S,8S,9R,10S,13R,14R,17S)-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]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pentanamide?
The InChIKey is JMORSJRRLPDATA-CUUKNXJUSA-N. The full InChI is InChI=1S/C28H45N3O4S/c1-16(5-8-23(34)29-26-31-30-24(36-26)15-35-4)19-6-7-20-25-21(10-12-28(19,20)3)27(2)11-9-18(32)13-17(27)14-22(25)33/h16-22,25,32-33H,5-15H2,1-4H3,(H,29,31,34)/t16-,17-,18-,19+,20-,21-,22+,25-,27+,28-/m1/s1.
What are the key properties of (4R)-4-[(3R,5R,7S,8S,9R,10S,13R,14R,17S)-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]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pentanamide?
(4R)-4-[(3R,5R,7S,8S,9R,10S,13R,14R,17S)-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]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pentanamide has a molecular weight of 519.75 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5R,7S,8S,9R,10S,13R,14R,17S)-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]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pentanamide is sourced from PubChem (CID 124868457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).