3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-ethoxy-2-fluorophenyl)carbamoylamino]-5-fluorophenyl]-4-methoxybutanoic acid

C30H41F2N3O5 — CID 122587505

IUPAC3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-ethoxy-2-fluorophenyl)carbamoylamino]-5-fluorophenyl]-4-methoxybutanoic acid
SMILESCCOc1ccc(NC(=O)Nc2cc(C(COC)CC(=O)O)cc(F)c2N(CC(C)C)C2CCCCC2)c(F)c1
InChIInChI=1S/C30H41F2N3O5/c1-5-40-23-11-12-26(24(31)16-23)33-30(38)34-27-14-20(21(18-39-4)15-28(36)37)13-25(32)29(27)35(17-19(2)3)22-9-7-6-8-10-22/h11-14,16,19,21-22H,5-10,15,17-18H2,1-4H3,(H,36,37)(H2,33,34,38)
InChIKeyKTWVZHNZILJBIL-UHFFFAOYSA-N
MW561.67 g/mol
LogP7.01
Rot. Bonds13

About 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-ethoxy-2-fluorophenyl)carbamoylamino]-5-fluorophenyl]-4-methoxybutanoic acid

3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-ethoxy-2-fluorophenyl)carbamoylamino]-5-fluorophenyl]-4-methoxybutanoic acid (PubChem CID 122587505) has the molecular formula C30H41F2N3O5 and a molecular weight of 561.67 g/mol. Its IUPAC name is 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-ethoxy-2-fluorophenyl)carbamoylamino]-5-fluorophenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-ethoxy-2-fluorophenyl)carbamoylamino]-5-fluorophenyl]-4-methoxybutanoic acid
PubChem CID122587505
Molecular FormulaC30H41F2N3O5
Molecular Weight561.67 g/mol
Exact Mass561.30
IUPAC Name3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-ethoxy-2-fluorophenyl)carbamoylamino]-5-fluorophenyl]-4-methoxybutanoic acid
SMILESCCOc1ccc(NC(=O)Nc2cc(C(COC)CC(=O)O)cc(F)c2N(CC(C)C)C2CCCCC2)c(F)c1
InChIInChI=1S/C30H41F2N3O5/c1-5-40-23-11-12-26(24(31)16-23)33-30(38)34-27-14-20(21(18-39-4)15-28(36)37)13-25(32)29(27)35(17-19(2)3)22-9-7-6-8-10-22/h11-14,16,19,21-22H,5-10,15,17-18H2,1-4H3,(H,36,37)(H2,33,34,38)
InChIKeyKTWVZHNZILJBIL-UHFFFAOYSA-N
XLogP7.01
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid
CID 122587483
3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586897
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122587231
4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
CID 122586454
3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
CID 122587374
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]acetic acid
CID 137370540
2-[3-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]propanoic acid
CID 145220988
3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid
CID 122586474
3-[5-anilino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]pentanoic acid
CID 122588042
(3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587645
3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-5-[(4-ethoxyphenyl)carbamoylamino]-2-fluorophenyl]pentanoic acid
CID 122588088

Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-ethoxy-2-fluorophenyl)carbamoylamino]-5-fluorophenyl]-4-methoxybutanoic acid?
The IUPAC name of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-ethoxy-2-fluorophenyl)carbamoylamino]-5-fluorophenyl]-4-methoxybutanoic acid (CID 122587505) is 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-ethoxy-2-fluorophenyl)carbamoylamino]-5-fluorophenyl]-4-methoxybutanoic acid.
What is the SMILES notation for 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-ethoxy-2-fluorophenyl)carbamoylamino]-5-fluorophenyl]-4-methoxybutanoic acid?
The canonical SMILES for 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-ethoxy-2-fluorophenyl)carbamoylamino]-5-fluorophenyl]-4-methoxybutanoic acid is CCOc1ccc(NC(=O)Nc2cc(C(COC)CC(=O)O)cc(F)c2N(CC(C)C)C2CCCCC2)c(F)c1.
What is the InChIKey of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-ethoxy-2-fluorophenyl)carbamoylamino]-5-fluorophenyl]-4-methoxybutanoic acid?
The InChIKey is KTWVZHNZILJBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F2N3O5/c1-5-40-23-11-12-26(24(31)16-23)33-30(38)34-27-14-20(21(18-39-4)15-28(36)37)13-25(32)29(27)35(17-19(2)3)22-9-7-6-8-10-22/h11-14,16,19,21-22H,5-10,15,17-18H2,1-4H3,(H,36,37)(H2,33,34,38).
What are the key properties of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-ethoxy-2-fluorophenyl)carbamoylamino]-5-fluorophenyl]-4-methoxybutanoic acid?
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-ethoxy-2-fluorophenyl)carbamoylamino]-5-fluorophenyl]-4-methoxybutanoic acid has a molecular weight of 561.67 g/mol, XLogP of 7.01, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-ethoxy-2-fluorophenyl)carbamoylamino]-5-fluorophenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 122587505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).