(2S,4R)-4-[(2-aminoacetyl)amino]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide;dihydrochloride

C14H18Cl3N5O3 — CID 70176467

IUPAC(2S,4R)-4-[(2-aminoacetyl)amino]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.NCC(=O)N[C@H]1CN[C@H](C(=O)Nc2nc3cc(Cl)ccc3o2)C1
InChIInChI=1S/C14H16ClN5O3.2ClH/c15-7-1-2-11-9(3-7)19-14(23-11)20-13(22)10-4-8(6-17-10)18-12(21)5-16;;/h1-3,8,10,17H,4-6,16H2,(H,18,21)(H,19,20,22);2*1H/t8-,10+;;/m1../s1
InChIKeyANYTVJZJJCPQOJ-WAZPLGGWSA-N
MW410.69 g/mol
LogP1.07
Rot. Bonds4

About (2S,4R)-4-[(2-aminoacetyl)amino]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide;dihydrochloride

(2S,4R)-4-[(2-aminoacetyl)amino]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 70176467) has the molecular formula C14H18Cl3N5O3 and a molecular weight of 410.69 g/mol. Its IUPAC name is (2S,4R)-4-[(2-aminoacetyl)amino]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,4R)-4-[(2-aminoacetyl)amino]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide;dihydrochloride
PubChem CID70176467
Molecular FormulaC14H18Cl3N5O3
Molecular Weight410.69 g/mol
Exact Mass409.05
IUPAC Name(2S,4R)-4-[(2-aminoacetyl)amino]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.NCC(=O)N[C@H]1CN[C@H](C(=O)Nc2nc3cc(Cl)ccc3o2)C1
InChIInChI=1S/C14H16ClN5O3.2ClH/c15-7-1-2-11-9(3-7)19-14(23-11)20-13(22)10-4-8(6-17-10)18-12(21)5-16;;/h1-3,8,10,17H,4-6,16H2,(H,18,21)(H,19,20,22);2*1H/t8-,10+;;/m1../s1
InChIKeyANYTVJZJJCPQOJ-WAZPLGGWSA-N
XLogP1.07
TPSA122.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.69
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-4-[(2-aminoacetyl)amino]-N-[5-(4-chlorophenyl)thiolan-3-yl]pyrrolidine-2-carboxamide
CID 57084869
tert-butyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)carbamoyl]cyclohexyl]carbamate
CID 166158864
(2S)-4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 70172928
N-(5-chloro-1,3-benzoxazol-2-yl)-2-(3,5-dimethylphenoxy)acetamide
CID 22285687
4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide
CID 21341688
N-(5-chloro-1,3-benzoxazol-2-yl)-2-(1H-indol-3-yl)acetamide
CID 17402933
2-(4-benzhydrylpiperazin-1-yl)-N-(5-chloro-1,3-benzoxazol-2-yl)acetamide
CID 24823989
N-(5-chloro-1,3-benzoxazol-2-yl)-5-[4-(4-chlorophenyl)piperazin-1-yl]pentanamide;hydrochloride
CID 122186400
1-(5-chloro-1,3-benzoxazol-2-yl)-N-cyclopropylpiperidine-4-carboxamide
CID 163349240
(2S,4S)-4-[[2-(2,4-dichlorophenoxy)acetyl]amino]pyrrolidine-2-carboxylic acid
CID 72882465
N-(6-chloro-1,3-benzoxazol-2-yl)-2-cyclopentylacetamide
CID 20965272
2-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide
CID 165432232

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-aminoacetyl)amino]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,4R)-4-[(2-aminoacetyl)amino]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide;dihydrochloride (CID 70176467) is (2S,4R)-4-[(2-aminoacetyl)amino]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,4R)-4-[(2-aminoacetyl)amino]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,4R)-4-[(2-aminoacetyl)amino]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide;dihydrochloride is Cl.Cl.NCC(=O)N[C@H]1CN[C@H](C(=O)Nc2nc3cc(Cl)ccc3o2)C1.
What is the InChIKey of (2S,4R)-4-[(2-aminoacetyl)amino]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is ANYTVJZJJCPQOJ-WAZPLGGWSA-N. The full InChI is InChI=1S/C14H16ClN5O3.2ClH/c15-7-1-2-11-9(3-7)19-14(23-11)20-13(22)10-4-8(6-17-10)18-12(21)5-16;;/h1-3,8,10,17H,4-6,16H2,(H,18,21)(H,19,20,22);2*1H/t8-,10+;;/m1../s1.
What are the key properties of (2S,4R)-4-[(2-aminoacetyl)amino]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide;dihydrochloride?
(2S,4R)-4-[(2-aminoacetyl)amino]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 410.69 g/mol, XLogP of 1.07, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2-aminoacetyl)amino]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 70176467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).