benzyl (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-methylanilino)-5-oxopentanoate

C43H60N2O6 — CID 46838074

IUPACbenzyl (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-methylanilino)-5-oxopentanoate
SMILESCc1cccc(NC(=O)CC[C@H](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]4CC[C@]23C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C43H60N2O6/c1-27-9-8-12-31(23-27)44-38(48)18-16-36(41(50)51-26-29-10-6-5-7-11-29)45-39(49)17-13-28(2)33-14-15-34-40-35(20-22-43(33,34)4)42(3)21-19-32(46)24-30(42)25-37(40)47/h5-12,23,28,30,32-37,40,46-47H,13-22,24-26H2,1-4H3,(H,44,48)(H,45,49)/t28-,30+,32-,33-,34+,35+,36+,37-,40+,42+,43-/m1/s1
InChIKeyBRFANQPSSXZXNY-TXFAQVIHSA-N
MW700.96 g/mol
LogP7.35
Rot. Bonds12

About benzyl (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-methylanilino)-5-oxopentanoate

benzyl (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-methylanilino)-5-oxopentanoate (PubChem CID 46838074) has the molecular formula C43H60N2O6 and a molecular weight of 700.96 g/mol. Its IUPAC name is benzyl (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-methylanilino)-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (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-methylanilino)-5-oxopentanoate
PubChem CID46838074
Molecular FormulaC43H60N2O6
Molecular Weight700.96 g/mol
Exact Mass700.45
IUPAC Namebenzyl (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-methylanilino)-5-oxopentanoate
SMILESCc1cccc(NC(=O)CC[C@H](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]4CC[C@]23C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C43H60N2O6/c1-27-9-8-12-31(23-27)44-38(48)18-16-36(41(50)51-26-29-10-6-5-7-11-29)45-39(49)17-13-28(2)33-14-15-34-40-35(20-22-43(33,34)4)42(3)21-19-32(46)24-30(42)25-37(40)47/h5-12,23,28,30,32-37,40,46-47H,13-22,24-26H2,1-4H3,(H,44,48)(H,45,49)/t28-,30+,32-,33-,34+,35+,36+,37-,40+,42+,43-/m1/s1
InChIKeyBRFANQPSSXZXNY-TXFAQVIHSA-N
XLogP7.35
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.96
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze benzyl (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-methylanilino)-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (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-methylanilino)-5-oxopentanoate?
The IUPAC name of benzyl (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-methylanilino)-5-oxopentanoate (CID 46838074) is benzyl (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-methylanilino)-5-oxopentanoate.
What is the SMILES notation for benzyl (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-methylanilino)-5-oxopentanoate?
The canonical SMILES for benzyl (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-methylanilino)-5-oxopentanoate is Cc1cccc(NC(=O)CC[C@H](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]4CC[C@]23C)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl (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-methylanilino)-5-oxopentanoate?
The InChIKey is BRFANQPSSXZXNY-TXFAQVIHSA-N. The full InChI is InChI=1S/C43H60N2O6/c1-27-9-8-12-31(23-27)44-38(48)18-16-36(41(50)51-26-29-10-6-5-7-11-29)45-39(49)17-13-28(2)33-14-15-34-40-35(20-22-43(33,34)4)42(3)21-19-32(46)24-30(42)25-37(40)47/h5-12,23,28,30,32-37,40,46-47H,13-22,24-26H2,1-4H3,(H,44,48)(H,45,49)/t28-,30+,32-,33-,34+,35+,36+,37-,40+,42+,43-/m1/s1.
What are the key properties of benzyl (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-methylanilino)-5-oxopentanoate?
benzyl (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-methylanilino)-5-oxopentanoate has a molecular weight of 700.96 g/mol, XLogP of 7.35, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (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-methylanilino)-5-oxopentanoate is sourced from PubChem (CID 46838074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).