(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide

C27H33N5O3 — CID 25312145

IUPAC(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
SMILESO=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)C1CCCCC1
InChIInChI=1S/C27H33N5O3/c33-25(19-31-24-16-8-7-15-23(24)29-30-31)32(21-12-5-2-6-13-21)26(20-10-3-1-4-11-20)27(34)28-18-22-14-9-17-35-22/h1,3-4,7-8,10-11,15-16,21-22,26H,2,5-6,9,12-14,17-19H2,(H,28,34)/t22-,26-/m0/s1
InChIKeyOTDDPBXVJADNQV-NVQXNPDNSA-N
MW475.59 g/mol
LogP3.63
Rot. Bonds8

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide (PubChem CID 25312145) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
PubChem CID25312145
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
SMILESO=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)C1CCCCC1
InChIInChI=1S/C27H33N5O3/c33-25(19-31-24-16-8-7-15-23(24)29-30-31)32(21-12-5-2-6-13-21)26(20-10-3-1-4-11-20)27(34)28-18-22-14-9-17-35-22/h1,3-4,7-8,10-11,15-16,21-22,26H,2,5-6,9,12-14,17-19H2,(H,28,34)/t22-,26-/m0/s1
InChIKeyOTDDPBXVJADNQV-NVQXNPDNSA-N
XLogP3.63
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopentylamino]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 25312169
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25312270
2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide
CID 3191663
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 98098073
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 25312067
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide
CID 25313534
2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3191629
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide
CID 3191645
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25312242
(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 98098022
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25312299
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25312672

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide?
The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide (CID 25312145) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide is O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)C1CCCCC1.
What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide?
The InChIKey is OTDDPBXVJADNQV-NVQXNPDNSA-N. The full InChI is InChI=1S/C27H33N5O3/c33-25(19-31-24-16-8-7-15-23(24)29-30-31)32(21-12-5-2-6-13-21)26(20-10-3-1-4-11-20)27(34)28-18-22-14-9-17-35-22/h1,3-4,7-8,10-11,15-16,21-22,26H,2,5-6,9,12-14,17-19H2,(H,28,34)/t22-,26-/m0/s1.
What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide?
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide has a molecular weight of 475.59 g/mol, XLogP of 3.63, 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]-cyclohexylamino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 25312145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).