acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]acetamide

C21H35N5O6 — CID 171322089

IUPACacetic acid;2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]acetamide
SMILESCC(=O)O.CC(=O)O.Cc1cc(=O)[nH]c(CNC(=O)C[C@@H]2CC[C@H](CN)N2CC2CC2)n1
InChIInChI=1S/C17H27N5O2.2C2H4O2/c1-11-6-17(24)21-15(20-11)9-19-16(23)7-13-4-5-14(8-18)22(13)10-12-2-3-12;2*1-2(3)4/h6,12-14H,2-5,7-10,18H2,1H3,(H,19,23)(H,20,21,24);2*1H3,(H,3,4)/t13-,14+;;/m0../s1
InChIKeyMGJYKBMVKISDCC-WICJZZOFSA-N
MW453.54 g/mol
LogP0.47
Rot. Bonds7

About acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]acetamide

acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]acetamide (PubChem CID 171322089) has the molecular formula C21H35N5O6 and a molecular weight of 453.54 g/mol. Its IUPAC name is acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]acetamide.

Molecular Properties

Compound Nameacetic acid;2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]acetamide
PubChem CID171322089
Molecular FormulaC21H35N5O6
Molecular Weight453.54 g/mol
Exact Mass453.26
IUPAC Nameacetic acid;2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]acetamide
SMILESCC(=O)O.CC(=O)O.Cc1cc(=O)[nH]c(CNC(=O)C[C@@H]2CC[C@H](CN)N2CC2CC2)n1
InChIInChI=1S/C17H27N5O2.2C2H4O2/c1-11-6-17(24)21-15(20-11)9-19-16(23)7-13-4-5-14(8-18)22(13)10-12-2-3-12;2*1-2(3)4/h6,12-14H,2-5,7-10,18H2,1H3,(H,19,23)(H,20,21,24);2*1H3,(H,3,4)/t13-,14+;;/m0../s1
InChIKeyMGJYKBMVKISDCC-WICJZZOFSA-N
XLogP0.47
TPSA178.71 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 50.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]acetamide?
The IUPAC name of acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]acetamide (CID 171322089) is acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]acetamide.
What is the SMILES notation for acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]acetamide?
The canonical SMILES for acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]acetamide is CC(=O)O.CC(=O)O.Cc1cc(=O)[nH]c(CNC(=O)C[C@@H]2CC[C@H](CN)N2CC2CC2)n1.
What is the InChIKey of acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]acetamide?
The InChIKey is MGJYKBMVKISDCC-WICJZZOFSA-N. The full InChI is InChI=1S/C17H27N5O2.2C2H4O2/c1-11-6-17(24)21-15(20-11)9-19-16(23)7-13-4-5-14(8-18)22(13)10-12-2-3-12;2*1-2(3)4/h6,12-14H,2-5,7-10,18H2,1H3,(H,19,23)(H,20,21,24);2*1H3,(H,3,4)/t13-,14+;;/m0../s1.
What are the key properties of acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]acetamide?
acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]acetamide has a molecular weight of 453.54 g/mol, XLogP of 0.47, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]acetamide is sourced from PubChem (CID 171322089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).