(2R)-2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid

C19H25N5O3 — CID 97201313

IUPAC(2R)-2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid
SMILESCc1cnc(CN(C)[C@@H](C(=O)O)c2ccc(NC(=O)N3CCCC3)cc2)[nH]1
InChIInChI=1S/C19H25N5O3/c1-13-11-20-16(21-13)12-23(2)17(18(25)26)14-5-7-15(8-6-14)22-19(27)24-9-3-4-10-24/h5-8,11,17H,3-4,9-10,12H2,1-2H3,(H,20,21)(H,22,27)(H,25,26)/t17-/m1/s1
InChIKeyVHTMSWGPHBRGQM-QGZVFWFLSA-N
MW371.44 g/mol
LogP2.60
Rot. Bonds6

About (2R)-2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid

(2R)-2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid (PubChem CID 97201313) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is (2R)-2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid
PubChem CID97201313
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name(2R)-2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid
SMILESCc1cnc(CN(C)[C@@H](C(=O)O)c2ccc(NC(=O)N3CCCC3)cc2)[nH]1
InChIInChI=1S/C19H25N5O3/c1-13-11-20-16(21-13)12-23(2)17(18(25)26)14-5-7-15(8-6-14)22-19(27)24-9-3-4-10-24/h5-8,11,17H,3-4,9-10,12H2,1-2H3,(H,20,21)(H,22,27)(H,25,26)/t17-/m1/s1
InChIKeyVHTMSWGPHBRGQM-QGZVFWFLSA-N
XLogP2.60
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid?
The IUPAC name of (2R)-2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid (CID 97201313) is (2R)-2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid.
What is the SMILES notation for (2R)-2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid?
The canonical SMILES for (2R)-2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid is Cc1cnc(CN(C)[C@@H](C(=O)O)c2ccc(NC(=O)N3CCCC3)cc2)[nH]1.
What is the InChIKey of (2R)-2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid?
The InChIKey is VHTMSWGPHBRGQM-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-13-11-20-16(21-13)12-23(2)17(18(25)26)14-5-7-15(8-6-14)22-19(27)24-9-3-4-10-24/h5-8,11,17H,3-4,9-10,12H2,1-2H3,(H,20,21)(H,22,27)(H,25,26)/t17-/m1/s1.
What are the key properties of (2R)-2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid?
(2R)-2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid has a molecular weight of 371.44 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid is sourced from PubChem (CID 97201313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).