(2S)-2-[[(4R)-4-[(3R,5S,7R,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]-5-(3-fluoroanilino)-5-oxopentanoic acid

C35H51FN2O6 — CID 46838913

IUPAC(2S)-2-[[(4R)-4-[(3R,5S,7R,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]-5-(3-fluoroanilino)-5-oxopentanoic acid
SMILESC[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1cccc(F)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H51FN2O6/c1-20(7-11-31(42)38-28(33(43)44)10-12-30(41)37-23-6-4-5-22(36)19-23)25-8-9-26-32-27(14-16-35(25,26)3)34(2)15-13-24(39)17-21(34)18-29(32)40/h4-6,19-21,24-29,32,39-40H,7-18H2,1-3H3,(H,37,41)(H,38,42)(H,43,44)/t20-,21+,24-,25-,26+,27+,28+,29-,32+,34+,35-/m1/s1
InChIKeyWLOLDKMHCGBJNM-PPNDHKJASA-N
MW614.80 g/mol
LogP5.52
Rot. Bonds10

About (2S)-2-[[(4R)-4-[(3R,5S,7R,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]-5-(3-fluoroanilino)-5-oxopentanoic acid

(2S)-2-[[(4R)-4-[(3R,5S,7R,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]-5-(3-fluoroanilino)-5-oxopentanoic acid (PubChem CID 46838913) has the molecular formula C35H51FN2O6 and a molecular weight of 614.80 g/mol. Its IUPAC name is (2S)-2-[[(4R)-4-[(3R,5S,7R,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]-5-(3-fluoroanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4R)-4-[(3R,5S,7R,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]-5-(3-fluoroanilino)-5-oxopentanoic acid
PubChem CID46838913
Molecular FormulaC35H51FN2O6
Molecular Weight614.80 g/mol
Exact Mass614.37
IUPAC Name(2S)-2-[[(4R)-4-[(3R,5S,7R,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]-5-(3-fluoroanilino)-5-oxopentanoic acid
SMILESC[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1cccc(F)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H51FN2O6/c1-20(7-11-31(42)38-28(33(43)44)10-12-30(41)37-23-6-4-5-22(36)19-23)25-8-9-26-32-27(14-16-35(25,26)3)34(2)15-13-24(39)17-21(34)18-29(32)40/h4-6,19-21,24-29,32,39-40H,7-18H2,1-3H3,(H,37,41)(H,38,42)(H,43,44)/t20-,21+,24-,25-,26+,27+,28+,29-,32+,34+,35-/m1/s1
InChIKeyWLOLDKMHCGBJNM-PPNDHKJASA-N
XLogP5.52
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.80
LogP ≤ 55.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(4R)-4-[(3R,5S,7R,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]-5-(3-fluoroanilino)-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R)-4-[(3R,5S,7R,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]-5-(3-fluoroanilino)-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[(4R)-4-[(3R,5S,7R,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]-5-(3-fluoroanilino)-5-oxopentanoic acid (CID 46838913) is (2S)-2-[[(4R)-4-[(3R,5S,7R,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]-5-(3-fluoroanilino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[(4R)-4-[(3R,5S,7R,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]-5-(3-fluoroanilino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[(4R)-4-[(3R,5S,7R,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]-5-(3-fluoroanilino)-5-oxopentanoic acid is C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1cccc(F)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2S)-2-[[(4R)-4-[(3R,5S,7R,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]-5-(3-fluoroanilino)-5-oxopentanoic acid?
The InChIKey is WLOLDKMHCGBJNM-PPNDHKJASA-N. The full InChI is InChI=1S/C35H51FN2O6/c1-20(7-11-31(42)38-28(33(43)44)10-12-30(41)37-23-6-4-5-22(36)19-23)25-8-9-26-32-27(14-16-35(25,26)3)34(2)15-13-24(39)17-21(34)18-29(32)40/h4-6,19-21,24-29,32,39-40H,7-18H2,1-3H3,(H,37,41)(H,38,42)(H,43,44)/t20-,21+,24-,25-,26+,27+,28+,29-,32+,34+,35-/m1/s1.
What are the key properties of (2S)-2-[[(4R)-4-[(3R,5S,7R,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]-5-(3-fluoroanilino)-5-oxopentanoic acid?
(2S)-2-[[(4R)-4-[(3R,5S,7R,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]-5-(3-fluoroanilino)-5-oxopentanoic acid has a molecular weight of 614.80 g/mol, XLogP of 5.52, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4R)-4-[(3R,5S,7R,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]-5-(3-fluoroanilino)-5-oxopentanoic acid is sourced from PubChem (CID 46838913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).