(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylazetidine-2-carboxamide;hydrochloride

C28H37ClN4O3 — CID 11364273

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylazetidine-2-carboxamide;hydrochloride
SMILESC[C@H](N)C(=O)N[C@H](C(=O)N1CC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1.Cl
InChIInChI=1S/C28H36N4O3.ClH/c1-19(29)26(33)31-25(22-15-9-4-10-16-22)28(35)32-18-17-23(32)27(34)30-24(20-11-5-2-6-12-20)21-13-7-3-8-14-21;/h2-3,5-8,11-14,19,22-25H,4,9-10,15-18,29H2,1H3,(H,30,34)(H,31,33);1H/t19-,23-,25-;/m0./s1
InChIKeyHXUBKJUHCOAKTH-GCFINWLKSA-N
MW513.08 g/mol
LogP3.33
Rot. Bonds8

About (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylazetidine-2-carboxamide;hydrochloride

(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylazetidine-2-carboxamide;hydrochloride (PubChem CID 11364273) has the molecular formula C28H37ClN4O3 and a molecular weight of 513.08 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylazetidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylazetidine-2-carboxamide;hydrochloride
PubChem CID11364273
Molecular FormulaC28H37ClN4O3
Molecular Weight513.08 g/mol
Exact Mass512.26
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylazetidine-2-carboxamide;hydrochloride
SMILESC[C@H](N)C(=O)N[C@H](C(=O)N1CC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1.Cl
InChIInChI=1S/C28H36N4O3.ClH/c1-19(29)26(33)31-25(22-15-9-4-10-16-22)28(35)32-18-17-23(32)27(34)30-24(20-11-5-2-6-12-20)21-13-7-3-8-14-21;/h2-3,5-8,11-14,19,22-25H,4,9-10,15-18,29H2,1H3,(H,30,34)(H,31,33);1H/t19-,23-,25-;/m0./s1
InChIKeyHXUBKJUHCOAKTH-GCFINWLKSA-N
XLogP3.33
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.08
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-aminopropanoyl)-N-benzhydrylpyrrolidine-2-carboxamide
CID 166861237
(2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid
CID 25241677
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 172897822
1-[2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-N-phenylpyrrolidine-2-carboxamide
CID 91170695
N-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 89078519
(2S,5R)-N-benzhydryl-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxamide
CID 164533617
9H-fluoren-9-ylmethyl N-[1-[[1-cyclohexyl-2-[2-[(1-iodosyl-2,2-diphenylethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 176948352
(2S)-N-[2-(2-chlorophenyl)phenyl]-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 143938670
(2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 122192538
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[2-(3-methoxyphenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 163724112
1-acetyl-N-[(4-chlorophenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 78798467
2-[[1-[2-(2-aminopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 21480374

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylazetidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylazetidine-2-carboxamide;hydrochloride (CID 11364273) is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylazetidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylazetidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylazetidine-2-carboxamide;hydrochloride is C[C@H](N)C(=O)N[C@H](C(=O)N1CC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1.Cl.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylazetidine-2-carboxamide;hydrochloride?
The InChIKey is HXUBKJUHCOAKTH-GCFINWLKSA-N. The full InChI is InChI=1S/C28H36N4O3.ClH/c1-19(29)26(33)31-25(22-15-9-4-10-16-22)28(35)32-18-17-23(32)27(34)30-24(20-11-5-2-6-12-20)21-13-7-3-8-14-21;/h2-3,5-8,11-14,19,22-25H,4,9-10,15-18,29H2,1H3,(H,30,34)(H,31,33);1H/t19-,23-,25-;/m0./s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylazetidine-2-carboxamide;hydrochloride?
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylazetidine-2-carboxamide;hydrochloride has a molecular weight of 513.08 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylazetidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 11364273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).