(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide

C28H31N5O3 — CID 1155707

IUPAC(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
SMILESCc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)o1
InChIInChI=1S/C28H31N5O3/c1-20-16-17-25(36-20)27(28(35)29-22-12-6-3-7-13-22)32(18-21-10-4-2-5-11-21)26(34)19-33-24-15-9-8-14-23(24)30-31-33/h2,4-5,8-11,14-17,22,27H,3,6-7,12-13,18-19H2,1H3,(H,29,35)/t27-/m0/s1
InChIKeyVNJNEBKLRFMGHG-MHZLTWQESA-N
MW485.59 g/mol
LogP4.55
Rot. Bonds8

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide (PubChem CID 1155707) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
PubChem CID1155707
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
SMILESCc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)o1
InChIInChI=1S/C28H31N5O3/c1-20-16-17-25(36-20)27(28(35)29-22-12-6-3-7-13-22)32(18-21-10-4-2-5-11-21)26(34)19-33-24-15-9-8-14-23(24)30-31-33/h2,4-5,8-11,14-17,22,27H,3,6-7,12-13,18-19H2,1H3,(H,29,35)/t27-/m0/s1
InChIKeyVNJNEBKLRFMGHG-MHZLTWQESA-N
XLogP4.55
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
CID 1155710
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
CID 23938361
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
CID 1152283
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 1155747
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
CID 1152290
(2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
CID 1152298
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102518
(2S)-2-[benzyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(5-methylfuran-2-yl)acetamide
CID 25448533
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclopentyl-2-(5-methylfuran-2-yl)acetamide
CID 3178173
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25313801
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
CID 1152314
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,3-dimethoxyphenyl)acetamide
CID 3197945

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide?
The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide (CID 1155707) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide.
What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide?
The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide is Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)o1.
What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide?
The InChIKey is VNJNEBKLRFMGHG-MHZLTWQESA-N. The full InChI is InChI=1S/C28H31N5O3/c1-20-16-17-25(36-20)27(28(35)29-22-12-6-3-7-13-22)32(18-21-10-4-2-5-11-21)26(34)19-33-24-15-9-8-14-23(24)30-31-33/h2,4-5,8-11,14-17,22,27H,3,6-7,12-13,18-19H2,1H3,(H,29,35)/t27-/m0/s1.
What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide?
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide has a molecular weight of 485.59 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide is sourced from PubChem (CID 1155707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).