4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]butanoic acid

C30H31Cl2N3O5 — CID 57395042

IUPAC4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]butanoic acid
SMILESCOc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)NCCCC(=O)O)c(OC(C)C)c1
InChIInChI=1S/C30H31Cl2N3O5/c1-18(2)40-25-17-23(39-3)14-15-24(25)29-34-27(19-6-10-21(31)11-7-19)28(20-8-12-22(32)13-9-20)35(29)30(38)33-16-4-5-26(36)37/h6-15,17-18,27-28H,4-5,16H2,1-3H3,(H,33,38)(H,36,37)/t27-,28+/m1/s1
InChIKeyZEFVVQVBCRYOMX-IZLXSDGUSA-N
MW584.50 g/mol
LogP6.91
Rot. Bonds10

About 4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]butanoic acid

4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]butanoic acid (PubChem CID 57395042) has the molecular formula C30H31Cl2N3O5 and a molecular weight of 584.50 g/mol. Its IUPAC name is 4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]butanoic acid
PubChem CID57395042
Molecular FormulaC30H31Cl2N3O5
Molecular Weight584.50 g/mol
Exact Mass583.16
IUPAC Name4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]butanoic acid
SMILESCOc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)NCCCC(=O)O)c(OC(C)C)c1
InChIInChI=1S/C30H31Cl2N3O5/c1-18(2)40-25-17-23(39-3)14-15-24(25)29-34-27(19-6-10-21(31)11-7-19)28(20-8-12-22(32)13-9-20)35(29)30(38)33-16-4-5-26(36)37/h6-15,17-18,27-28H,4-5,16H2,1-3H3,(H,33,38)(H,36,37)/t27-,28+/m1/s1
InChIKeyZEFVVQVBCRYOMX-IZLXSDGUSA-N
XLogP6.91
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.50
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]butanoic acid (CID 57395042) is 4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]butanoic acid is COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)NCCCC(=O)O)c(OC(C)C)c1.
What is the InChIKey of 4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]butanoic acid?
The InChIKey is ZEFVVQVBCRYOMX-IZLXSDGUSA-N. The full InChI is InChI=1S/C30H31Cl2N3O5/c1-18(2)40-25-17-23(39-3)14-15-24(25)29-34-27(19-6-10-21(31)11-7-19)28(20-8-12-22(32)13-9-20)35(29)30(38)33-16-4-5-26(36)37/h6-15,17-18,27-28H,4-5,16H2,1-3H3,(H,33,38)(H,36,37)/t27-,28+/m1/s1.
What are the key properties of 4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]butanoic acid?
4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]butanoic acid has a molecular weight of 584.50 g/mol, XLogP of 6.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 57395042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).