(3S)-3-[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]pyrrolidine-3-carboxylic acid

C18H23N5O4 — CID 97275090

IUPAC(3S)-3-[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]pyrrolidine-3-carboxylic acid
SMILESCn1c(N2CCOCC2)nc2cc(C(=O)N[C@@]3(C(=O)O)CCNC3)ccc21
InChIInChI=1S/C18H23N5O4/c1-22-14-3-2-12(15(24)21-18(16(25)26)4-5-19-11-18)10-13(14)20-17(22)23-6-8-27-9-7-23/h2-3,10,19H,4-9,11H2,1H3,(H,21,24)(H,25,26)/t18-/m0/s1
InChIKeyXPDAMHINUMBKIR-SFHVURJKSA-N
MW373.41 g/mol
LogP-0.04
Rot. Bonds4

About (3S)-3-[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]pyrrolidine-3-carboxylic acid

(3S)-3-[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]pyrrolidine-3-carboxylic acid (PubChem CID 97275090) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is (3S)-3-[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]pyrrolidine-3-carboxylic acid
PubChem CID97275090
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name(3S)-3-[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]pyrrolidine-3-carboxylic acid
SMILESCn1c(N2CCOCC2)nc2cc(C(=O)N[C@@]3(C(=O)O)CCNC3)ccc21
InChIInChI=1S/C18H23N5O4/c1-22-14-3-2-12(15(24)21-18(16(25)26)4-5-19-11-18)10-13(14)20-17(22)23-6-8-27-9-7-23/h2-3,10,19H,4-9,11H2,1H3,(H,21,24)(H,25,26)/t18-/m0/s1
InChIKeyXPDAMHINUMBKIR-SFHVURJKSA-N
XLogP-0.04
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-3-[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]pyrrolidine-3-carboxylic acid (CID 97275090) is (3S)-3-[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]pyrrolidine-3-carboxylic acid is Cn1c(N2CCOCC2)nc2cc(C(=O)N[C@@]3(C(=O)O)CCNC3)ccc21.
What is the InChIKey of (3S)-3-[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]pyrrolidine-3-carboxylic acid?
The InChIKey is XPDAMHINUMBKIR-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-22-14-3-2-12(15(24)21-18(16(25)26)4-5-19-11-18)10-13(14)20-17(22)23-6-8-27-9-7-23/h2-3,10,19H,4-9,11H2,1H3,(H,21,24)(H,25,26)/t18-/m0/s1.
What are the key properties of (3S)-3-[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]pyrrolidine-3-carboxylic acid?
(3S)-3-[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]pyrrolidine-3-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of -0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 97275090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).