(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide

C25H26ClN5O3 — CID 40581014

IUPAC(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide
SMILESCC(C)(C)NC(=O)[C@@H](c1ccco1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C25H26ClN5O3/c1-25(2,3)27-24(33)23(21-13-8-14-34-21)30(15-17-9-4-5-10-18(17)26)22(32)16-31-20-12-7-6-11-19(20)28-29-31/h4-14,23H,15-16H2,1-3H3,(H,27,33)/t23-/m1/s1
InChIKeyIHJVEZOCAFKPGB-HSZRJFAPSA-N
MW479.97 g/mol
LogP4.36
Rot. Bonds7

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide (PubChem CID 40581014) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide.

Molecular Properties

Compound Name(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide
PubChem CID40581014
Molecular FormulaC25H26ClN5O3
Molecular Weight479.97 g/mol
Exact Mass479.17
IUPAC Name(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide
SMILESCC(C)(C)NC(=O)[C@@H](c1ccco1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C25H26ClN5O3/c1-25(2,3)27-24(33)23(21-13-8-14-34-21)30(15-17-9-4-5-10-18(17)26)22(32)16-31-20-12-7-6-11-19(20)28-29-31/h4-14,23H,15-16H2,1-3H3,(H,27,33)/t23-/m1/s1
InChIKeyIHJVEZOCAFKPGB-HSZRJFAPSA-N
XLogP4.36
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-tert-butyl-2-(furan-2-yl)acetamide
CID 3185213
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide
CID 3195428
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(4-morpholin-4-ylphenyl)acetamide
CID 3181873
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196248
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-tert-butyl-2-(furan-2-yl)acetamide
CID 3181874
2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide
CID 3196049
2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide
CID 3198900
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102564
2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195926
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(furan-2-yl)-N-(furan-2-ylmethyl)acetamide
CID 3206184
2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1H-inden-5-yl)amino]-2-(furan-2-yl)-N-(2-methylbutan-2-yl)acetamide
CID 3198880
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide
CID 98102594

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide?
The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide (CID 40581014) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide.
What is the SMILES notation for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide?
The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide is CC(C)(C)NC(=O)[C@@H](c1ccco1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide?
The InChIKey is IHJVEZOCAFKPGB-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c1-25(2,3)27-24(33)23(21-13-8-14-34-21)30(15-17-9-4-5-10-18(17)26)22(32)16-31-20-12-7-6-11-19(20)28-29-31/h4-14,23H,15-16H2,1-3H3,(H,27,33)/t23-/m1/s1.
What are the key properties of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide?
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide has a molecular weight of 479.97 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide is sourced from PubChem (CID 40581014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).