(4S)-1-(4-methoxyphenyl)-2-[3-[(4S)-1-(4-methoxyphenyl)-4-propan-2-yl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4-propan-2-yl-4,5-dihydroimidazole

C32H37N5O4 — CID 101476030

IUPAC(4S)-1-(4-methoxyphenyl)-2-[3-[(4S)-1-(4-methoxyphenyl)-4-propan-2-yl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4-propan-2-yl-4,5-dihydroimidazole
SMILESCOc1ccc(N2C[C@H](C(C)C)N=C2c2cc(C3=N[C@@H](C(C)C)CN3c3ccc(OC)cc3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C32H37N5O4/c1-20(2)29-18-35(24-7-11-27(40-5)12-8-24)31(33-29)22-15-23(17-26(16-22)37(38)39)32-34-30(21(3)4)19-36(32)25-9-13-28(41-6)14-10-25/h7-17,20-21,29-30H,18-19H2,1-6H3/t29-,30-/m1/s1
InChIKeyTYONJTGPURGVCP-LOYHVIPDSA-N
MW555.68 g/mol
LogP6.19
Rot. Bonds9

About (4S)-1-(4-methoxyphenyl)-2-[3-[(4S)-1-(4-methoxyphenyl)-4-propan-2-yl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4-propan-2-yl-4,5-dihydroimidazole

(4S)-1-(4-methoxyphenyl)-2-[3-[(4S)-1-(4-methoxyphenyl)-4-propan-2-yl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4-propan-2-yl-4,5-dihydroimidazole (PubChem CID 101476030) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is (4S)-1-(4-methoxyphenyl)-2-[3-[(4S)-1-(4-methoxyphenyl)-4-propan-2-yl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4-propan-2-yl-4,5-dihydroimidazole.

Molecular Properties

Compound Name(4S)-1-(4-methoxyphenyl)-2-[3-[(4S)-1-(4-methoxyphenyl)-4-propan-2-yl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4-propan-2-yl-4,5-dihydroimidazole
PubChem CID101476030
Molecular FormulaC32H37N5O4
Molecular Weight555.68 g/mol
Exact Mass555.28
IUPAC Name(4S)-1-(4-methoxyphenyl)-2-[3-[(4S)-1-(4-methoxyphenyl)-4-propan-2-yl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4-propan-2-yl-4,5-dihydroimidazole
SMILESCOc1ccc(N2C[C@H](C(C)C)N=C2c2cc(C3=N[C@@H](C(C)C)CN3c3ccc(OC)cc3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C32H37N5O4/c1-20(2)29-18-35(24-7-11-27(40-5)12-8-24)31(33-29)22-15-23(17-26(16-22)37(38)39)32-34-30(21(3)4)19-36(32)25-9-13-28(41-6)14-10-25/h7-17,20-21,29-30H,18-19H2,1-6H3/t29-,30-/m1/s1
InChIKeyTYONJTGPURGVCP-LOYHVIPDSA-N
XLogP6.19
TPSA92.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-methoxyphenyl)-2-[3-[(4S)-1-(4-methoxyphenyl)-4-propan-2-yl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4-propan-2-yl-4,5-dihydroimidazole?
The IUPAC name of (4S)-1-(4-methoxyphenyl)-2-[3-[(4S)-1-(4-methoxyphenyl)-4-propan-2-yl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4-propan-2-yl-4,5-dihydroimidazole (CID 101476030) is (4S)-1-(4-methoxyphenyl)-2-[3-[(4S)-1-(4-methoxyphenyl)-4-propan-2-yl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4-propan-2-yl-4,5-dihydroimidazole.
What is the SMILES notation for (4S)-1-(4-methoxyphenyl)-2-[3-[(4S)-1-(4-methoxyphenyl)-4-propan-2-yl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4-propan-2-yl-4,5-dihydroimidazole?
The canonical SMILES for (4S)-1-(4-methoxyphenyl)-2-[3-[(4S)-1-(4-methoxyphenyl)-4-propan-2-yl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4-propan-2-yl-4,5-dihydroimidazole is COc1ccc(N2C[C@H](C(C)C)N=C2c2cc(C3=N[C@@H](C(C)C)CN3c3ccc(OC)cc3)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (4S)-1-(4-methoxyphenyl)-2-[3-[(4S)-1-(4-methoxyphenyl)-4-propan-2-yl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4-propan-2-yl-4,5-dihydroimidazole?
The InChIKey is TYONJTGPURGVCP-LOYHVIPDSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-20(2)29-18-35(24-7-11-27(40-5)12-8-24)31(33-29)22-15-23(17-26(16-22)37(38)39)32-34-30(21(3)4)19-36(32)25-9-13-28(41-6)14-10-25/h7-17,20-21,29-30H,18-19H2,1-6H3/t29-,30-/m1/s1.
What are the key properties of (4S)-1-(4-methoxyphenyl)-2-[3-[(4S)-1-(4-methoxyphenyl)-4-propan-2-yl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4-propan-2-yl-4,5-dihydroimidazole?
(4S)-1-(4-methoxyphenyl)-2-[3-[(4S)-1-(4-methoxyphenyl)-4-propan-2-yl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4-propan-2-yl-4,5-dihydroimidazole has a molecular weight of 555.68 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-methoxyphenyl)-2-[3-[(4S)-1-(4-methoxyphenyl)-4-propan-2-yl-4,5-dihydroimidazol-2-yl]-5-nitrophenyl]-4-propan-2-yl-4,5-dihydroimidazole is sourced from PubChem (CID 101476030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).