(3R)-3-[3-[(5-methoxycarbonyl-1H-imidazol-2-yl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid

C26H38N4O5 — CID 135171825

IUPAC(3R)-3-[3-[(5-methoxycarbonyl-1H-imidazol-2-yl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid
SMILESCOC(=O)c1cnc(Nc2cc([C@H](C)CC(=O)O)ccc2N(CC(C)C)C2CCC(OC)CC2)[nH]1
InChIInChI=1S/C26H38N4O5/c1-16(2)15-30(19-7-9-20(34-4)10-8-19)23-11-6-18(17(3)12-24(31)32)13-21(23)28-26-27-14-22(29-26)25(33)35-5/h6,11,13-14,16-17,19-20H,7-10,12,15H2,1-5H3,(H,31,32)(H2,27,28,29)/t17-,19?,20?/m1/s1
InChIKeyODOWMQUCJIWGMP-QHGAOEGBSA-N
MW486.61 g/mol
LogP4.94
Rot. Bonds11

About (3R)-3-[3-[(5-methoxycarbonyl-1H-imidazol-2-yl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid

(3R)-3-[3-[(5-methoxycarbonyl-1H-imidazol-2-yl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid (PubChem CID 135171825) has the molecular formula C26H38N4O5 and a molecular weight of 486.61 g/mol. Its IUPAC name is (3R)-3-[3-[(5-methoxycarbonyl-1H-imidazol-2-yl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[(5-methoxycarbonyl-1H-imidazol-2-yl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid
PubChem CID135171825
Molecular FormulaC26H38N4O5
Molecular Weight486.61 g/mol
Exact Mass486.28
IUPAC Name(3R)-3-[3-[(5-methoxycarbonyl-1H-imidazol-2-yl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid
SMILESCOC(=O)c1cnc(Nc2cc([C@H](C)CC(=O)O)ccc2N(CC(C)C)C2CCC(OC)CC2)[nH]1
InChIInChI=1S/C26H38N4O5/c1-16(2)15-30(19-7-9-20(34-4)10-8-19)23-11-6-18(17(3)12-24(31)32)13-21(23)28-26-27-14-22(29-26)25(33)35-5/h6,11,13-14,16-17,19-20H,7-10,12,15H2,1-5H3,(H,31,32)(H2,27,28,29)/t17-,19?,20?/m1/s1
InChIKeyODOWMQUCJIWGMP-QHGAOEGBSA-N
XLogP4.94
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(5-methoxycarbonyl-1H-imidazol-2-yl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid?
The IUPAC name of (3R)-3-[3-[(5-methoxycarbonyl-1H-imidazol-2-yl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid (CID 135171825) is (3R)-3-[3-[(5-methoxycarbonyl-1H-imidazol-2-yl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-[3-[(5-methoxycarbonyl-1H-imidazol-2-yl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid?
The canonical SMILES for (3R)-3-[3-[(5-methoxycarbonyl-1H-imidazol-2-yl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid is COC(=O)c1cnc(Nc2cc([C@H](C)CC(=O)O)ccc2N(CC(C)C)C2CCC(OC)CC2)[nH]1.
What is the InChIKey of (3R)-3-[3-[(5-methoxycarbonyl-1H-imidazol-2-yl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid?
The InChIKey is ODOWMQUCJIWGMP-QHGAOEGBSA-N. The full InChI is InChI=1S/C26H38N4O5/c1-16(2)15-30(19-7-9-20(34-4)10-8-19)23-11-6-18(17(3)12-24(31)32)13-21(23)28-26-27-14-22(29-26)25(33)35-5/h6,11,13-14,16-17,19-20H,7-10,12,15H2,1-5H3,(H,31,32)(H2,27,28,29)/t17-,19?,20?/m1/s1.
What are the key properties of (3R)-3-[3-[(5-methoxycarbonyl-1H-imidazol-2-yl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid?
(3R)-3-[3-[(5-methoxycarbonyl-1H-imidazol-2-yl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid has a molecular weight of 486.61 g/mol, XLogP of 4.94, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(5-methoxycarbonyl-1H-imidazol-2-yl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid is sourced from PubChem (CID 135171825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).