2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]acetic acid

C30H31N3O4 — CID 58565171

IUPAC2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cncc(-c2ccc(C(=O)N3CCCC3)cc2CN(Cc2ccccc2)C(=O)C2CC2)c1
InChIInChI=1S/C30H31N3O4/c34-28(35)15-22-14-25(18-31-17-22)27-11-10-24(30(37)32-12-4-5-13-32)16-26(27)20-33(29(36)23-8-9-23)19-21-6-2-1-3-7-21/h1-3,6-7,10-11,14,16-18,23H,4-5,8-9,12-13,15,19-20H2,(H,34,35)
InChIKeySNQFYXQOOBPFKC-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.55
Rot. Bonds9

About 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]acetic acid

2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]acetic acid (PubChem CID 58565171) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]acetic acid
PubChem CID58565171
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cncc(-c2ccc(C(=O)N3CCCC3)cc2CN(Cc2ccccc2)C(=O)C2CC2)c1
InChIInChI=1S/C30H31N3O4/c34-28(35)15-22-14-25(18-31-17-22)27-11-10-24(30(37)32-12-4-5-13-32)16-26(27)20-33(29(36)23-8-9-23)19-21-6-2-1-3-7-21/h1-3,6-7,10-11,14,16-18,23H,4-5,8-9,12-13,15,19-20H2,(H,34,35)
InChIKeySNQFYXQOOBPFKC-UHFFFAOYSA-N
XLogP4.55
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]acetic acid with MolForge

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Related Compounds

2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(tert-butylcarbamoyl)phenyl]-3-pyridinyl]acetic acid
CID 45138479
2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
CID 45138630
ethyl 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-[(methylsulfanylamino)methyl]phenyl]-3-pyridinyl]acetate
CID 143966239
2-[3-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]acetic acid
CID 74892517
N,N-dibenzylcyclohexanecarboxamide
CID 1371794
N-benzyl-N-ethyl-1-(3-methoxybenzoyl)piperidine-4-carboxamide
CID 113004395
2-[benzyl-[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]acetic acid
CID 119196915
ethyl 3-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-bromobenzoate
CID 58565224
1-acetyl-N-benzyl-N-ethylpiperidine-4-carboxamide
CID 110686023
N-benzyl-N-ethylcyclobutanecarboxamide
CID 110755489
4-(azepane-1-carbonyl)-N-benzyl-N-ethylpyridine-2-carboxamide
CID 109087072
[3-chloro-4-[5-[(Z)-3-(3,3-dimethylbutan-2-ylideneamino)prop-2-enyl]-3-pyridinyl]phenyl]-pyrrolidin-1-ylmethanone
CID 153330560

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]acetic acid (CID 58565171) is 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]acetic acid is O=C(O)Cc1cncc(-c2ccc(C(=O)N3CCCC3)cc2CN(Cc2ccccc2)C(=O)C2CC2)c1.
What is the InChIKey of 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]acetic acid?
The InChIKey is SNQFYXQOOBPFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c34-28(35)15-22-14-25(18-31-17-22)27-11-10-24(30(37)32-12-4-5-13-32)16-26(27)20-33(29(36)23-8-9-23)19-21-6-2-1-3-7-21/h1-3,6-7,10-11,14,16-18,23H,4-5,8-9,12-13,15,19-20H2,(H,34,35).
What are the key properties of 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]acetic acid?
2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]acetic acid has a molecular weight of 497.60 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 58565171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).