2-[[(3S)-1-[2-[4-[[2-methyl-3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidine-3-carbonyl]amino]acetic acid

C25H29N5O6 — CID 176980965

IUPAC2-[[(3S)-1-[2-[4-[[2-methyl-3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidine-3-carbonyl]amino]acetic acid
SMILESCNC(=O)c1cccc(NC(=O)Nc2ccc(CC(=O)N3CC[C@H](C(=O)NCC(=O)O)C3)cc2)c1C
InChIInChI=1S/C25H29N5O6/c1-15-19(24(35)26-2)4-3-5-20(15)29-25(36)28-18-8-6-16(7-9-18)12-21(31)30-11-10-17(14-30)23(34)27-13-22(32)33/h3-9,17H,10-14H2,1-2H3,(H,26,35)(H,27,34)(H,32,33)(H2,28,29,36)/t17-/m0/s1
InChIKeyPSTDBDOLZWZRRJ-KRWDZBQOSA-N
MW495.54 g/mol
LogP1.59
Rot. Bonds8

About 2-[[(3S)-1-[2-[4-[[2-methyl-3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidine-3-carbonyl]amino]acetic acid

2-[[(3S)-1-[2-[4-[[2-methyl-3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidine-3-carbonyl]amino]acetic acid (PubChem CID 176980965) has the molecular formula C25H29N5O6 and a molecular weight of 495.54 g/mol. Its IUPAC name is 2-[[(3S)-1-[2-[4-[[2-methyl-3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-1-[2-[4-[[2-methyl-3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidine-3-carbonyl]amino]acetic acid
PubChem CID176980965
Molecular FormulaC25H29N5O6
Molecular Weight495.54 g/mol
Exact Mass495.21
IUPAC Name2-[[(3S)-1-[2-[4-[[2-methyl-3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidine-3-carbonyl]amino]acetic acid
SMILESCNC(=O)c1cccc(NC(=O)Nc2ccc(CC(=O)N3CC[C@H](C(=O)NCC(=O)O)C3)cc2)c1C
InChIInChI=1S/C25H29N5O6/c1-15-19(24(35)26-2)4-3-5-20(15)29-25(36)28-18-8-6-16(7-9-18)12-21(31)30-11-10-17(14-30)23(34)27-13-22(32)33/h3-9,17H,10-14H2,1-2H3,(H,26,35)(H,27,34)(H,32,33)(H2,28,29,36)/t17-/m0/s1
InChIKeyPSTDBDOLZWZRRJ-KRWDZBQOSA-N
XLogP1.59
TPSA156.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[[(3S)-1-[2-[4-[[2-methyl-3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidine-3-carbonyl]amino]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[(3S)-3-[[4-[(3-acetyl-2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-oxopropanoic acid
CID 176980915
2-[[(3S)-1-(2-phenylacetyl)pyrrolidine-3-carbonyl]amino]acetic acid
CID 176713328
3-[[2-(cyclopentanecarbonylamino)acetyl]amino]-N,2-dimethylbenzamide
CID 46434201
N-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 55607859
2-formamidoacetic acid;1-(2-methylphenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea
CID 176980922
1-(benzenesulfonyl)-N-[2-methyl-3-(methylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 46461883
2-[[2-[4-[[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]phenyl]acetyl]amino]acetic acid
CID 119224466
N,2-dimethyl-3-[[(2R)-2-(4-methylpiperidin-1-yl)propyl]carbamoylamino]benzamide
CID 95154688
1-[2-(4-methylphenyl)acetyl]-N-phenylpiperidine-4-carboxamide
CID 26462642
N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 56533945
N-[2-methyl-3-(methylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 46461736
(3R)-3-(2,5-dihydropyrrol-1-yl)-N-[2-methyl-3-(methylcarbamoyl)phenyl]pyrrolidine-1-carboxamide
CID 98349320

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-[2-[4-[[2-methyl-3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(3S)-1-[2-[4-[[2-methyl-3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidine-3-carbonyl]amino]acetic acid (CID 176980965) is 2-[[(3S)-1-[2-[4-[[2-methyl-3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3S)-1-[2-[4-[[2-methyl-3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(3S)-1-[2-[4-[[2-methyl-3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidine-3-carbonyl]amino]acetic acid is CNC(=O)c1cccc(NC(=O)Nc2ccc(CC(=O)N3CC[C@H](C(=O)NCC(=O)O)C3)cc2)c1C.
What is the InChIKey of 2-[[(3S)-1-[2-[4-[[2-methyl-3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidine-3-carbonyl]amino]acetic acid?
The InChIKey is PSTDBDOLZWZRRJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29N5O6/c1-15-19(24(35)26-2)4-3-5-20(15)29-25(36)28-18-8-6-16(7-9-18)12-21(31)30-11-10-17(14-30)23(34)27-13-22(32)33/h3-9,17H,10-14H2,1-2H3,(H,26,35)(H,27,34)(H,32,33)(H2,28,29,36)/t17-/m0/s1.
What are the key properties of 2-[[(3S)-1-[2-[4-[[2-methyl-3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidine-3-carbonyl]amino]acetic acid?
2-[[(3S)-1-[2-[4-[[2-methyl-3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidine-3-carbonyl]amino]acetic acid has a molecular weight of 495.54 g/mol, XLogP of 1.59, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-[2-[4-[[2-methyl-3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 176980965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).