(2S,4R)-6-[4-(3-aminophenyl)phenyl]-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-butylhexanoic acid

C35H45N3O4 — CID 10698311

IUPAC(2S,4R)-6-[4-(3-aminophenyl)phenyl]-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-butylhexanoic acid
SMILESCCCCC(C[C@@H](CCc1ccc(-c2cccc(N)c2)cc1)C(=O)N[C@H](C(=O)Nc1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C35H45N3O4/c1-5-6-11-28(34(41)42)22-27(21-18-24-16-19-25(20-17-24)26-12-10-13-29(36)23-26)32(39)38-31(35(2,3)4)33(40)37-30-14-8-7-9-15-30/h7-10,12-17,19-20,23,27-28,31H,5-6,11,18,21-22,36H2,1-4H3,(H,37,40)(H,38,39)(H,41,42)/t27-,28?,31-/m1/s1
InChIKeyPMABCPFRGPPVJY-ZYFDBEBBSA-N
MW571.76 g/mol
LogP6.94
Rot. Bonds14

About (2S,4R)-6-[4-(3-aminophenyl)phenyl]-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-butylhexanoic acid

(2S,4R)-6-[4-(3-aminophenyl)phenyl]-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-butylhexanoic acid (PubChem CID 10698311) has the molecular formula C35H45N3O4 and a molecular weight of 571.76 g/mol. Its IUPAC name is (2S,4R)-6-[4-(3-aminophenyl)phenyl]-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-butylhexanoic acid.

Molecular Properties

Compound Name(2S,4R)-6-[4-(3-aminophenyl)phenyl]-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-butylhexanoic acid
PubChem CID10698311
Molecular FormulaC35H45N3O4
Molecular Weight571.76 g/mol
Exact Mass571.34
IUPAC Name(2S,4R)-6-[4-(3-aminophenyl)phenyl]-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-butylhexanoic acid
SMILESCCCCC(C[C@@H](CCc1ccc(-c2cccc(N)c2)cc1)C(=O)N[C@H](C(=O)Nc1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C35H45N3O4/c1-5-6-11-28(34(41)42)22-27(21-18-24-16-19-25(20-17-24)26-12-10-13-29(36)23-26)32(39)38-31(35(2,3)4)33(40)37-30-14-8-7-9-15-30/h7-10,12-17,19-20,23,27-28,31H,5-6,11,18,21-22,36H2,1-4H3,(H,37,40)(H,38,39)(H,41,42)/t27-,28?,31-/m1/s1
InChIKeyPMABCPFRGPPVJY-ZYFDBEBBSA-N
XLogP6.94
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.76
LogP ≤ 56.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-6-[4-(3-aminophenyl)phenyl]-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-butylhexanoic acid?
The IUPAC name of (2S,4R)-6-[4-(3-aminophenyl)phenyl]-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-butylhexanoic acid (CID 10698311) is (2S,4R)-6-[4-(3-aminophenyl)phenyl]-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-butylhexanoic acid.
What is the SMILES notation for (2S,4R)-6-[4-(3-aminophenyl)phenyl]-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-butylhexanoic acid?
The canonical SMILES for (2S,4R)-6-[4-(3-aminophenyl)phenyl]-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-butylhexanoic acid is CCCCC(C[C@@H](CCc1ccc(-c2cccc(N)c2)cc1)C(=O)N[C@H](C(=O)Nc1ccccc1)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S,4R)-6-[4-(3-aminophenyl)phenyl]-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-butylhexanoic acid?
The InChIKey is PMABCPFRGPPVJY-ZYFDBEBBSA-N. The full InChI is InChI=1S/C35H45N3O4/c1-5-6-11-28(34(41)42)22-27(21-18-24-16-19-25(20-17-24)26-12-10-13-29(36)23-26)32(39)38-31(35(2,3)4)33(40)37-30-14-8-7-9-15-30/h7-10,12-17,19-20,23,27-28,31H,5-6,11,18,21-22,36H2,1-4H3,(H,37,40)(H,38,39)(H,41,42)/t27-,28?,31-/m1/s1.
What are the key properties of (2S,4R)-6-[4-(3-aminophenyl)phenyl]-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-butylhexanoic acid?
(2S,4R)-6-[4-(3-aminophenyl)phenyl]-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-butylhexanoic acid has a molecular weight of 571.76 g/mol, XLogP of 6.94, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-6-[4-(3-aminophenyl)phenyl]-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-butylhexanoic acid is sourced from PubChem (CID 10698311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).