(3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]-5-cyclopenta-2,4-dien-1-ylpentanoic acid

C30H39ClN2O2 — CID 163779027

IUPAC(3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]-5-cyclopenta-2,4-dien-1-ylpentanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc([C@@H](CCC2C=CC=C2)CC(=O)O)cc1Nc1ccc(Cl)cc1
InChIInChI=1S/C30H39ClN2O2/c1-21(2)19-33(20-22(3)4)29-16-11-24(17-28(29)32-27-14-12-26(31)13-15-27)25(18-30(34)35)10-9-23-7-5-6-8-23/h5-8,11-17,21-23,25,32H,9-10,18-20H2,1-4H3,(H,34,35)/t25-/m0/s1
InChIKeyMMZSROKKUKFGFN-VWLOTQADSA-N
MW495.11 g/mol
LogP8.28
Rot. Bonds13

About (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]-5-cyclopenta-2,4-dien-1-ylpentanoic acid

(3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]-5-cyclopenta-2,4-dien-1-ylpentanoic acid (PubChem CID 163779027) has the molecular formula C30H39ClN2O2 and a molecular weight of 495.11 g/mol. Its IUPAC name is (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]-5-cyclopenta-2,4-dien-1-ylpentanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]-5-cyclopenta-2,4-dien-1-ylpentanoic acid
PubChem CID163779027
Molecular FormulaC30H39ClN2O2
Molecular Weight495.11 g/mol
Exact Mass494.27
IUPAC Name(3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]-5-cyclopenta-2,4-dien-1-ylpentanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc([C@@H](CCC2C=CC=C2)CC(=O)O)cc1Nc1ccc(Cl)cc1
InChIInChI=1S/C30H39ClN2O2/c1-21(2)19-33(20-22(3)4)29-16-11-24(17-28(29)32-27-14-12-26(31)13-15-27)25(18-30(34)35)10-9-23-7-5-6-8-23/h5-8,11-17,21-23,25,32H,9-10,18-20H2,1-4H3,(H,34,35)/t25-/m0/s1
InChIKeyMMZSROKKUKFGFN-VWLOTQADSA-N
XLogP8.28
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.11
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]-5-cyclopenta-2,4-dien-1-ylpentanoic acid with MolForge

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Related Compounds

3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122587231
(3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid
CID 146430891
3-[4-[bis(2-methylpropyl)amino]-3-[(2-chloropyrimidin-4-yl)amino]phenyl]butanoic acid
CID 126722142
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586351
3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-4-methoxybutanoic acid
CID 122587512
3-[6-[benzyl(2-methylpropyl)amino]-4-(4-chloroanilino)-2-pyridinyl]pentanoic acid
CID 146310630
3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-5-yl)amino]phenyl]pentanoic acid
CID 122586273
3-[3-(4-chloroanilino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pentanoic acid
CID 146423480
methyl 3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)-5-fluorophenyl]-4-methoxybutanoate
CID 122587275
3-[4-[bis(2-methylpropyl)amino]-3-[(2-methyltetrazol-5-yl)amino]phenyl]butanoic acid
CID 135171997
(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122586600

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]-5-cyclopenta-2,4-dien-1-ylpentanoic acid?
The IUPAC name of (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]-5-cyclopenta-2,4-dien-1-ylpentanoic acid (CID 163779027) is (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]-5-cyclopenta-2,4-dien-1-ylpentanoic acid.
What is the SMILES notation for (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]-5-cyclopenta-2,4-dien-1-ylpentanoic acid?
The canonical SMILES for (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]-5-cyclopenta-2,4-dien-1-ylpentanoic acid is CC(C)CN(CC(C)C)c1ccc([C@@H](CCC2C=CC=C2)CC(=O)O)cc1Nc1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]-5-cyclopenta-2,4-dien-1-ylpentanoic acid?
The InChIKey is MMZSROKKUKFGFN-VWLOTQADSA-N. The full InChI is InChI=1S/C30H39ClN2O2/c1-21(2)19-33(20-22(3)4)29-16-11-24(17-28(29)32-27-14-12-26(31)13-15-27)25(18-30(34)35)10-9-23-7-5-6-8-23/h5-8,11-17,21-23,25,32H,9-10,18-20H2,1-4H3,(H,34,35)/t25-/m0/s1.
What are the key properties of (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]-5-cyclopenta-2,4-dien-1-ylpentanoic acid?
(3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]-5-cyclopenta-2,4-dien-1-ylpentanoic acid has a molecular weight of 495.11 g/mol, XLogP of 8.28, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]-5-cyclopenta-2,4-dien-1-ylpentanoic acid is sourced from PubChem (CID 163779027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).