(2R)-2-(benzotriazol-2-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]propanamide

C31H34FN5O3 — CID 98099172

IUPAC(2R)-2-(benzotriazol-2-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CN(C(=O)[C@@H](C)n1nc2ccccc2n1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C31H34FN5O3/c1-21(37-34-26-13-7-8-14-27(26)35-37)31(39)36(20-23-10-6-9-15-28(23)40-2)29(22-16-18-24(32)19-17-22)30(38)33-25-11-4-3-5-12-25/h6-10,13-19,21,25,29H,3-5,11-12,20H2,1-2H3,(H,33,38)/t21-,29-/m1/s1
InChIKeyMJKRFDDSWXDTRL-ONOMSOESSA-N
MW543.64 g/mol
LogP5.36
Rot. Bonds9

About (2R)-2-(benzotriazol-2-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]propanamide

(2R)-2-(benzotriazol-2-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 98099172) has the molecular formula C31H34FN5O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is (2R)-2-(benzotriazol-2-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(benzotriazol-2-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]propanamide
PubChem CID98099172
Molecular FormulaC31H34FN5O3
Molecular Weight543.64 g/mol
Exact Mass543.26
IUPAC Name(2R)-2-(benzotriazol-2-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CN(C(=O)[C@@H](C)n1nc2ccccc2n1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C31H34FN5O3/c1-21(37-34-26-13-7-8-14-27(26)35-37)31(39)36(20-23-10-6-9-15-28(23)40-2)29(22-16-18-24(32)19-17-22)30(38)33-25-11-4-3-5-12-25/h6-10,13-19,21,25,29H,3-5,11-12,20H2,1-2H3,(H,33,38)/t21-,29-/m1/s1
InChIKeyMJKRFDDSWXDTRL-ONOMSOESSA-N
XLogP5.36
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzotriazol-2-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2R)-2-(benzotriazol-2-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]propanamide (CID 98099172) is (2R)-2-(benzotriazol-2-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-(benzotriazol-2-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-(benzotriazol-2-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]propanamide is COc1ccccc1CN(C(=O)[C@@H](C)n1nc2ccccc2n1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1.
What is the InChIKey of (2R)-2-(benzotriazol-2-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]propanamide?
The InChIKey is MJKRFDDSWXDTRL-ONOMSOESSA-N. The full InChI is InChI=1S/C31H34FN5O3/c1-21(37-34-26-13-7-8-14-27(26)35-37)31(39)36(20-23-10-6-9-15-28(23)40-2)29(22-16-18-24(32)19-17-22)30(38)33-25-11-4-3-5-12-25/h6-10,13-19,21,25,29H,3-5,11-12,20H2,1-2H3,(H,33,38)/t21-,29-/m1/s1.
What are the key properties of (2R)-2-(benzotriazol-2-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]propanamide?
(2R)-2-(benzotriazol-2-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 543.64 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzotriazol-2-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 98099172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).