2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]acetamide

C22H33N5O — CID 166613070

IUPAC2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]acetamide
SMILESCc1ccc2[nH]c(CCNC(=O)C[C@@H]3CC[C@H](CN)N3CC3CC3)nc2c1C
InChIInChI=1S/C22H33N5O/c1-14-3-8-19-22(15(14)2)26-20(25-19)9-10-24-21(28)11-17-6-7-18(12-23)27(17)13-16-4-5-16/h3,8,16-18H,4-7,9-13,23H2,1-2H3,(H,24,28)(H,25,26)/t17-,18+/m0/s1
InChIKeyFIROIKRIFLYSDY-ZWKOTPCHSA-N
MW383.54 g/mol
LogP2.43
Rot. Bonds8

About 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]acetamide

2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]acetamide (PubChem CID 166613070) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]acetamide
PubChem CID166613070
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC Name2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]acetamide
SMILESCc1ccc2[nH]c(CCNC(=O)C[C@@H]3CC[C@H](CN)N3CC3CC3)nc2c1C
InChIInChI=1S/C22H33N5O/c1-14-3-8-19-22(15(14)2)26-20(25-19)9-10-24-21(28)11-17-6-7-18(12-23)27(17)13-16-4-5-16/h3,8,16-18H,4-7,9-13,23H2,1-2H3,(H,24,28)(H,25,26)/t17-,18+/m0/s1
InChIKeyFIROIKRIFLYSDY-ZWKOTPCHSA-N
XLogP2.43
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]acetamide?
The IUPAC name of 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]acetamide (CID 166613070) is 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]acetamide is Cc1ccc2[nH]c(CCNC(=O)C[C@@H]3CC[C@H](CN)N3CC3CC3)nc2c1C.
What is the InChIKey of 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]acetamide?
The InChIKey is FIROIKRIFLYSDY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H33N5O/c1-14-3-8-19-22(15(14)2)26-20(25-19)9-10-24-21(28)11-17-6-7-18(12-23)27(17)13-16-4-5-16/h3,8,16-18H,4-7,9-13,23H2,1-2H3,(H,24,28)(H,25,26)/t17-,18+/m0/s1.
What are the key properties of 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]acetamide?
2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]acetamide has a molecular weight of 383.54 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]acetamide is sourced from PubChem (CID 166613070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).