2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-2-yl)ethyl]acetamide

C18H29N5O2 — CID 166619412

IUPAC2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-2-yl)ethyl]acetamide
SMILESCC(=O)NC[C@H]1CC[C@@H](CC(=O)NCCc2ncc[nH]2)N1CC1CC1
InChIInChI=1S/C18H29N5O2/c1-13(24)22-11-16-5-4-15(23(16)12-14-2-3-14)10-18(25)21-7-6-17-19-8-9-20-17/h8-9,14-16H,2-7,10-12H2,1H3,(H,19,20)(H,21,25)(H,22,24)/t15-,16+/m0/s1
InChIKeyLDUTZVQCQIOBMD-JKSUJKDBSA-N
MW347.46 g/mol
LogP0.84
Rot. Bonds9

About 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-2-yl)ethyl]acetamide

2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-2-yl)ethyl]acetamide (PubChem CID 166619412) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-2-yl)ethyl]acetamide
PubChem CID166619412
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-2-yl)ethyl]acetamide
SMILESCC(=O)NC[C@H]1CC[C@@H](CC(=O)NCCc2ncc[nH]2)N1CC1CC1
InChIInChI=1S/C18H29N5O2/c1-13(24)22-11-16-5-4-15(23(16)12-14-2-3-14)10-18(25)21-7-6-17-19-8-9-20-17/h8-9,14-16H,2-7,10-12H2,1H3,(H,19,20)(H,21,25)(H,22,24)/t15-,16+/m0/s1
InChIKeyLDUTZVQCQIOBMD-JKSUJKDBSA-N
XLogP0.84
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-2-yl)ethyl]acetamide?
The IUPAC name of 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-2-yl)ethyl]acetamide (CID 166619412) is 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-2-yl)ethyl]acetamide is CC(=O)NC[C@H]1CC[C@@H](CC(=O)NCCc2ncc[nH]2)N1CC1CC1.
What is the InChIKey of 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-2-yl)ethyl]acetamide?
The InChIKey is LDUTZVQCQIOBMD-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-13(24)22-11-16-5-4-15(23(16)12-14-2-3-14)10-18(25)21-7-6-17-19-8-9-20-17/h8-9,14-16H,2-7,10-12H2,1H3,(H,19,20)(H,21,25)(H,22,24)/t15-,16+/m0/s1.
What are the key properties of 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-2-yl)ethyl]acetamide?
2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-2-yl)ethyl]acetamide has a molecular weight of 347.46 g/mol, XLogP of 0.84, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-2-yl)ethyl]acetamide is sourced from PubChem (CID 166619412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).