(2R)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide

C33H39N5O5 — CID 98099041

IUPAC(2R)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide
SMILESCOc1cc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)[C@@H](C)n2nnc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C33H39N5O5/c1-22(38-27-18-12-11-17-26(27)35-36-38)33(40)37(21-23-13-7-5-8-14-23)30(32(39)34-25-15-9-6-10-16-25)24-19-28(41-2)31(43-4)29(20-24)42-3/h5,7-8,11-14,17-20,22,25,30H,6,9-10,15-16,21H2,1-4H3,(H,34,39)/t22-,30-/m1/s1
InChIKeyHYSKYWANHHINCV-YKGWIAGDSA-N
MW585.71 g/mol
LogP5.24
Rot. Bonds11

About (2R)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide

(2R)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide (PubChem CID 98099041) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is (2R)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide
PubChem CID98099041
Molecular FormulaC33H39N5O5
Molecular Weight585.71 g/mol
Exact Mass585.30
IUPAC Name(2R)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide
SMILESCOc1cc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)[C@@H](C)n2nnc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C33H39N5O5/c1-22(38-27-18-12-11-17-26(27)35-36-38)33(40)37(21-23-13-7-5-8-14-23)30(32(39)34-25-15-9-6-10-16-25)24-19-28(41-2)31(43-4)29(20-24)42-3/h5,7-8,11-14,17-20,22,25,30H,6,9-10,15-16,21H2,1-4H3,(H,34,39)/t22-,30-/m1/s1
InChIKeyHYSKYWANHHINCV-YKGWIAGDSA-N
XLogP5.24
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide
CID 98099038
2-(benzotriazol-1-yl)-N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide
CID 3191871
(2S)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide
CID 98099040
2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 3191883
2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 3191884
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide
CID 98099018
2-[acetyl(benzyl)amino]-N-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 3216570
(2R)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide
CID 124765532
(2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide
CID 100869485
(2R)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide
CID 99655637
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,3-dimethoxyphenyl)acetamide
CID 3197945
2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)propanamide
CID 23791667

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide?
The IUPAC name of (2R)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide (CID 98099041) is (2R)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide is COc1cc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)[C@@H](C)n2nnc3ccccc32)cc(OC)c1OC.
What is the InChIKey of (2R)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide?
The InChIKey is HYSKYWANHHINCV-YKGWIAGDSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-22(38-27-18-12-11-17-26(27)35-36-38)33(40)37(21-23-13-7-5-8-14-23)30(32(39)34-25-15-9-6-10-16-25)24-19-28(41-2)31(43-4)29(20-24)42-3/h5,7-8,11-14,17-20,22,25,30H,6,9-10,15-16,21H2,1-4H3,(H,34,39)/t22-,30-/m1/s1.
What are the key properties of (2R)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide?
(2R)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide has a molecular weight of 585.71 g/mol, XLogP of 5.24, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 98099041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).