(4R)-N-[(2S)-1-(4-methylanilino)-1-oxopropan-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

C34H52N2O5 — CID 132917014

IUPAC(4R)-N-[(2S)-1-(4-methylanilino)-1-oxopropan-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
SMILESCc1ccc(NC(=O)[C@H](C)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]4C[C@H](O)[C@]23C)cc1
InChIInChI=1S/C34H52N2O5/c1-19-6-9-23(10-7-19)36-32(41)21(3)35-30(40)13-8-20(2)25-11-12-26-31-27(18-29(39)34(25,26)5)33(4)15-14-24(37)16-22(33)17-28(31)38/h6-7,9-10,20-22,24-29,31,37-39H,8,11-18H2,1-5H3,(H,35,40)(H,36,41)/t20-,21+,22+,24-,25-,26+,27+,28-,29+,31+,33+,34-/m1/s1
InChIKeyIBZJUIUEAMUBIP-MFYJRZCDSA-N
MW568.80 g/mol
LogP4.82
Rot. Bonds7

About (4R)-N-[(2S)-1-(4-methylanilino)-1-oxopropan-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

(4R)-N-[(2S)-1-(4-methylanilino)-1-oxopropan-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 (PubChem CID 132917014) has the molecular formula C34H52N2O5 and a molecular weight of 568.80 g/mol. Its IUPAC name is (4R)-N-[(2S)-1-(4-methylanilino)-1-oxopropan-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.

Molecular Properties

Compound Name(4R)-N-[(2S)-1-(4-methylanilino)-1-oxopropan-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
PubChem CID132917014
Molecular FormulaC34H52N2O5
Molecular Weight568.80 g/mol
Exact Mass568.39
IUPAC Name(4R)-N-[(2S)-1-(4-methylanilino)-1-oxopropan-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
SMILESCc1ccc(NC(=O)[C@H](C)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]4C[C@H](O)[C@]23C)cc1
InChIInChI=1S/C34H52N2O5/c1-19-6-9-23(10-7-19)36-32(41)21(3)35-30(40)13-8-20(2)25-11-12-26-31-27(18-29(39)34(25,26)5)33(4)15-14-24(37)16-22(33)17-28(31)38/h6-7,9-10,20-22,24-29,31,37-39H,8,11-18H2,1-5H3,(H,35,40)(H,36,41)/t20-,21+,22+,24-,25-,26+,27+,28-,29+,31+,33+,34-/m1/s1
InChIKeyIBZJUIUEAMUBIP-MFYJRZCDSA-N
XLogP4.82
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.80
LogP ≤ 54.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (4R)-N-[(2S)-1-(4-methylanilino)-1-oxopropan-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(2S)-1-(4-methylanilino)-1-oxopropan-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?
The IUPAC name of (4R)-N-[(2S)-1-(4-methylanilino)-1-oxopropan-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 132917014) is (4R)-N-[(2S)-1-(4-methylanilino)-1-oxopropan-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.
What is the SMILES notation for (4R)-N-[(2S)-1-(4-methylanilino)-1-oxopropan-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?
The canonical SMILES for (4R)-N-[(2S)-1-(4-methylanilino)-1-oxopropan-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 is Cc1ccc(NC(=O)[C@H](C)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]4C[C@H](O)[C@]23C)cc1.
What is the InChIKey of (4R)-N-[(2S)-1-(4-methylanilino)-1-oxopropan-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?
The InChIKey is IBZJUIUEAMUBIP-MFYJRZCDSA-N. The full InChI is InChI=1S/C34H52N2O5/c1-19-6-9-23(10-7-19)36-32(41)21(3)35-30(40)13-8-20(2)25-11-12-26-31-27(18-29(39)34(25,26)5)33(4)15-14-24(37)16-22(33)17-28(31)38/h6-7,9-10,20-22,24-29,31,37-39H,8,11-18H2,1-5H3,(H,35,40)(H,36,41)/t20-,21+,22+,24-,25-,26+,27+,28-,29+,31+,33+,34-/m1/s1.
What are the key properties of (4R)-N-[(2S)-1-(4-methylanilino)-1-oxopropan-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?
(4R)-N-[(2S)-1-(4-methylanilino)-1-oxopropan-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 has a molecular weight of 568.80 g/mol, XLogP of 4.82, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(2S)-1-(4-methylanilino)-1-oxopropan-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 is sourced from PubChem (CID 132917014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).