benzyl (2S)-5-(2,4-difluoroanilino)-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-oxopentanoate

C42H56F2N2O6 — CID 46838917

About benzyl (2S)-5-(2,4-difluoroanilino)-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-oxopentanoate

benzyl (2S)-5-(2,4-difluoroanilino)-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-oxopentanoate (PubChem CID 46838917) has the molecular formula C42H56F2N2O6 and a molecular weight of 722.91 g/mol. Its IUPAC name is benzyl (2S)-5-(2,4-difluoroanilino)-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-oxopentanoate.

Molecular Properties

• Compound Name: benzyl (2S)-5-(2,4-difluoroanilino)-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-oxopentanoate
• PubChem CID: 46838917
• Molecular Formula: C42H56F2N2O6
• Molecular Weight: 722.91 g/mol
• Exact Mass: 722.41
• IUPAC Name: benzyl (2S)-5-(2,4-difluoroanilino)-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-oxopentanoate
• SMILES: C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccc(F)cc1F)C(=O)OCc1ccccc1)[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
• InChI: InChI=1S/C42H56F2N2O6/c1-25(30-11-12-31-39-32(18-20-42(30,31)3)41(2)19-17-29(47)21-27(41)22-36(39)48)9-15-37(49)46-35(40(51)52-24-26-7-5-4-6-8-26)14-16-38(50)45-34-13-10-28(43)23-33(34)44/h4-8,10,13,23,25,27,29-32,35-36,39,47-48H,9,11-12,14-22,24H2,1-3H3,(H,45,50)(H,46,49)/t25-,27+,29-,30-,31+,32+,35+,36-,39+,41+,42-/m1/s1
• InChIKey: UXMWQUKSQUBGFR-WNCRRQAVSA-N
• XLogP: 7.32
• TPSA: 124.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.91
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-(2,4-difluoroanilino)-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-oxopentanoate?

The IUPAC name of benzyl (2S)-5-(2,4-difluoroanilino)-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-oxopentanoate (CID 46838917) is benzyl (2S)-5-(2,4-difluoroanilino)-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-oxopentanoate.

What is the SMILES notation for benzyl (2S)-5-(2,4-difluoroanilino)-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-oxopentanoate?

The canonical SMILES for benzyl (2S)-5-(2,4-difluoroanilino)-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-oxopentanoate is C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccc(F)cc1F)C(=O)OCc1ccccc1)[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 benzyl (2S)-5-(2,4-difluoroanilino)-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-oxopentanoate?

The InChIKey is UXMWQUKSQUBGFR-WNCRRQAVSA-N. The full InChI is InChI=1S/C42H56F2N2O6/c1-25(30-11-12-31-39-32(18-20-42(30,31)3)41(2)19-17-29(47)21-27(41)22-36(39)48)9-15-37(49)46-35(40(51)52-24-26-7-5-4-6-8-26)14-16-38(50)45-34-13-10-28(43)23-33(34)44/h4-8,10,13,23,25,27,29-32,35-36,39,47-48H,9,11-12,14-22,24H2,1-3H3,(H,45,50)(H,46,49)/t25-,27+,29-,30-,31+,32+,35+,36-,39+,41+,42-/m1/s1.

What are the key properties of benzyl (2S)-5-(2,4-difluoroanilino)-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-oxopentanoate?

benzyl (2S)-5-(2,4-difluoroanilino)-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-oxopentanoate has a molecular weight of 722.91 g/mol, XLogP of 7.32, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-5-(2,4-difluoroanilino)-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-oxopentanoate is sourced from PubChem (CID 46838917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).