(2R)-3-(carboxymethylsulfanyl)-2-[[(4R)-4-[(3R,5S,10S,13R,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]propanoic acid

C29H47NO7S — CID 25203890

IUPAC(2R)-3-(carboxymethylsulfanyl)-2-[[(4R)-4-[(3R,5S,10S,13R,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]propanoic acid
SMILESC[C@H](CCC(=O)N[C@@H](CSCC(=O)O)C(=O)O)[C@H]1CCC2C3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C29H47NO7S/c1-16(4-7-24(33)30-22(27(36)37)14-38-15-25(34)35)19-5-6-20-26-21(9-11-29(19,20)3)28(2)10-8-18(31)12-17(28)13-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20?,21?,22+,23?,26?,28+,29-/m1/s1
InChIKeyZWSORXOIMLQGIS-CYTYMILFSA-N
MW553.76 g/mol
LogP3.78
Rot. Bonds10

About (2R)-3-(carboxymethylsulfanyl)-2-[[(4R)-4-[(3R,5S,10S,13R,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]propanoic acid

(2R)-3-(carboxymethylsulfanyl)-2-[[(4R)-4-[(3R,5S,10S,13R,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]propanoic acid (PubChem CID 25203890) has the molecular formula C29H47NO7S and a molecular weight of 553.76 g/mol. Its IUPAC name is (2R)-3-(carboxymethylsulfanyl)-2-[[(4R)-4-[(3R,5S,10S,13R,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]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(carboxymethylsulfanyl)-2-[[(4R)-4-[(3R,5S,10S,13R,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]propanoic acid
PubChem CID25203890
Molecular FormulaC29H47NO7S
Molecular Weight553.76 g/mol
Exact Mass553.31
IUPAC Name(2R)-3-(carboxymethylsulfanyl)-2-[[(4R)-4-[(3R,5S,10S,13R,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]propanoic acid
SMILESC[C@H](CCC(=O)N[C@@H](CSCC(=O)O)C(=O)O)[C@H]1CCC2C3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C29H47NO7S/c1-16(4-7-24(33)30-22(27(36)37)14-38-15-25(34)35)19-5-6-20-26-21(9-11-29(19,20)3)28(2)10-8-18(31)12-17(28)13-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20?,21?,22+,23?,26?,28+,29-/m1/s1
InChIKeyZWSORXOIMLQGIS-CYTYMILFSA-N
XLogP3.78
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.76
LogP ≤ 53.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2R)-3-(carboxymethylsulfanyl)-2-[[(4R)-4-[(3R,5S,10S,13R,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]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(carboxymethylsulfanyl)-2-[[(4R)-4-[(3R,5S,10S,13R,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]propanoic acid?
The IUPAC name of (2R)-3-(carboxymethylsulfanyl)-2-[[(4R)-4-[(3R,5S,10S,13R,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]propanoic acid (CID 25203890) is (2R)-3-(carboxymethylsulfanyl)-2-[[(4R)-4-[(3R,5S,10S,13R,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]propanoic acid.
What is the SMILES notation for (2R)-3-(carboxymethylsulfanyl)-2-[[(4R)-4-[(3R,5S,10S,13R,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]propanoic acid?
The canonical SMILES for (2R)-3-(carboxymethylsulfanyl)-2-[[(4R)-4-[(3R,5S,10S,13R,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]propanoic acid is C[C@H](CCC(=O)N[C@@H](CSCC(=O)O)C(=O)O)[C@H]1CCC2C3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (2R)-3-(carboxymethylsulfanyl)-2-[[(4R)-4-[(3R,5S,10S,13R,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]propanoic acid?
The InChIKey is ZWSORXOIMLQGIS-CYTYMILFSA-N. The full InChI is InChI=1S/C29H47NO7S/c1-16(4-7-24(33)30-22(27(36)37)14-38-15-25(34)35)19-5-6-20-26-21(9-11-29(19,20)3)28(2)10-8-18(31)12-17(28)13-23(26)32/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20?,21?,22+,23?,26?,28+,29-/m1/s1.
What are the key properties of (2R)-3-(carboxymethylsulfanyl)-2-[[(4R)-4-[(3R,5S,10S,13R,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]propanoic acid?
(2R)-3-(carboxymethylsulfanyl)-2-[[(4R)-4-[(3R,5S,10S,13R,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]propanoic acid has a molecular weight of 553.76 g/mol, XLogP of 3.78, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(carboxymethylsulfanyl)-2-[[(4R)-4-[(3R,5S,10S,13R,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]propanoic acid is sourced from PubChem (CID 25203890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).