2-[(2R,5S)-5-[(2H-benzotriazole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid

C18H23N5O3 — CID 166614945

IUPAC2-[(2R,5S)-5-[(2H-benzotriazole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1CC[C@@H](CNC(=O)c2ccc3n[nH]nc3c2)N1CC1CC1
InChIInChI=1S/C18H23N5O3/c24-17(25)8-13-4-5-14(23(13)10-11-1-2-11)9-19-18(26)12-3-6-15-16(7-12)21-22-20-15/h3,6-7,11,13-14H,1-2,4-5,8-10H2,(H,19,26)(H,24,25)(H,20,21,22)/t13-,14+/m1/s1
InChIKeyPDGDEMMGQKHZBO-KGLIPLIRSA-N
MW357.41 g/mol
LogP1.41
Rot. Bonds7

About 2-[(2R,5S)-5-[(2H-benzotriazole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid

2-[(2R,5S)-5-[(2H-benzotriazole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid (PubChem CID 166614945) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[(2R,5S)-5-[(2H-benzotriazole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5S)-5-[(2H-benzotriazole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid
PubChem CID166614945
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name2-[(2R,5S)-5-[(2H-benzotriazole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1CC[C@@H](CNC(=O)c2ccc3n[nH]nc3c2)N1CC1CC1
InChIInChI=1S/C18H23N5O3/c24-17(25)8-13-4-5-14(23(13)10-11-1-2-11)9-19-18(26)12-3-6-15-16(7-12)21-22-20-15/h3,6-7,11,13-14H,1-2,4-5,8-10H2,(H,19,26)(H,24,25)(H,20,21,22)/t13-,14+/m1/s1
InChIKeyPDGDEMMGQKHZBO-KGLIPLIRSA-N
XLogP1.41
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S,5R)-5-[2-(cyclopropylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3H-benzimidazole-5-carboxamide
CID 170503896
2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[(2-fluoro-5-hydroxybenzoyl)amino]methyl]pyrrolidin-2-yl]acetic acid
CID 166615789
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-fluorobenzamide
CID 165422651
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]-4-(hydroxymethyl)benzamide
CID 171389639
methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[3-(dimethylamino)benzoyl]amino]methyl]pyrrolidin-2-yl]acetate
CID 165417394
methyl 2-[(2R,5S)-5-[(1,3-benzodioxole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetate
CID 165424249
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3-hydroxy-4-methylbenzamide
CID 166621555
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3,4-dimethylbenzamide;formic acid
CID 171707902
N-[[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]methyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 131919670
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 171910044
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-6-methylpyridine-3-carboxamide
CID 166624349
2-amino-N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide
CID 171388558

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-[(2H-benzotriazole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,5S)-5-[(2H-benzotriazole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid (CID 166614945) is 2-[(2R,5S)-5-[(2H-benzotriazole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5S)-5-[(2H-benzotriazole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,5S)-5-[(2H-benzotriazole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid is O=C(O)C[C@H]1CC[C@@H](CNC(=O)c2ccc3n[nH]nc3c2)N1CC1CC1.
What is the InChIKey of 2-[(2R,5S)-5-[(2H-benzotriazole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is PDGDEMMGQKHZBO-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H23N5O3/c24-17(25)8-13-4-5-14(23(13)10-11-1-2-11)9-19-18(26)12-3-6-15-16(7-12)21-22-20-15/h3,6-7,11,13-14H,1-2,4-5,8-10H2,(H,19,26)(H,24,25)(H,20,21,22)/t13-,14+/m1/s1.
What are the key properties of 2-[(2R,5S)-5-[(2H-benzotriazole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid?
2-[(2R,5S)-5-[(2H-benzotriazole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 357.41 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-5-[(2H-benzotriazole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 166614945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).