(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]amino]-4-oxobutanoic acid

C33H42N2O5 — CID 71016069

IUPAC(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]amino]-4-oxobutanoic acid
SMILESC[C@@H](NC1CCC[C@H](C2C=CC(C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O)=CC2)C1)c1cccc2ccccc12
InChIInChI=1S/C33H42N2O5/c1-21(27-14-8-10-23-9-5-6-13-28(23)27)34-26-12-7-11-25(19-26)22-15-17-24(18-16-22)31(37)35-29(32(38)39)20-30(36)40-33(2,3)4/h5-6,8-10,13-15,17-18,21-22,25-26,29,34H,7,11-12,16,19-20H2,1-4H3,(H,35,37)(H,38,39)/t21-,22?,25+,26?,29+/m1/s1
InChIKeyKPCFKKWHWUCJIE-BKXZILSQSA-N
MW546.71 g/mol
LogP5.85
Rot. Bonds9

About (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]amino]-4-oxobutanoic acid

(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 71016069) has the molecular formula C33H42N2O5 and a molecular weight of 546.71 g/mol. Its IUPAC name is (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]amino]-4-oxobutanoic acid
PubChem CID71016069
Molecular FormulaC33H42N2O5
Molecular Weight546.71 g/mol
Exact Mass546.31
IUPAC Name(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]amino]-4-oxobutanoic acid
SMILESC[C@@H](NC1CCC[C@H](C2C=CC(C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O)=CC2)C1)c1cccc2ccccc12
InChIInChI=1S/C33H42N2O5/c1-21(27-14-8-10-23-9-5-6-13-28(23)27)34-26-12-7-11-25(19-26)22-15-17-24(18-16-22)31(37)35-29(32(38)39)20-30(36)40-33(2,3)4/h5-6,8-10,13-15,17-18,21-22,25-26,29,34H,7,11-12,16,19-20H2,1-4H3,(H,35,37)(H,38,39)/t21-,22?,25+,26?,29+/m1/s1
InChIKeyKPCFKKWHWUCJIE-BKXZILSQSA-N
XLogP5.85
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]amino]-4-oxobutanoic acid (CID 71016069) is (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]amino]-4-oxobutanoic acid is C[C@@H](NC1CCC[C@H](C2C=CC(C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O)=CC2)C1)c1cccc2ccccc12.
What is the InChIKey of (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is KPCFKKWHWUCJIE-BKXZILSQSA-N. The full InChI is InChI=1S/C33H42N2O5/c1-21(27-14-8-10-23-9-5-6-13-28(23)27)34-26-12-7-11-25(19-26)22-15-17-24(18-16-22)31(37)35-29(32(38)39)20-30(36)40-33(2,3)4/h5-6,8-10,13-15,17-18,21-22,25-26,29,34H,7,11-12,16,19-20H2,1-4H3,(H,35,37)(H,38,39)/t21-,22?,25+,26?,29+/m1/s1.
What are the key properties of (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]amino]-4-oxobutanoic acid?
(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 546.71 g/mol, XLogP of 5.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71016069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).