2-(carbamoylamino)-3-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid

C30H36N4O7 — CID 67657804

IUPAC2-(carbamoylamino)-3-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid
SMILESCC(C)(C)OC(=O)C1CC(C(=O)N2CCCC2)C(c2ccccc2)N1C(=O)Cc1cccc(C(=O)O)c1NC(N)=O
InChIInChI=1S/C30H36N4O7/c1-30(2,3)41-28(39)22-17-21(26(36)33-14-7-8-15-33)25(18-10-5-4-6-11-18)34(22)23(35)16-19-12-9-13-20(27(37)38)24(19)32-29(31)40/h4-6,9-13,21-22,25H,7-8,14-17H2,1-3H3,(H,37,38)(H3,31,32,40)
InChIKeySRGOKKRBNGHFDI-UHFFFAOYSA-N
MW564.64 g/mol
LogP3.34
Rot. Bonds7

About 2-(carbamoylamino)-3-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid

2-(carbamoylamino)-3-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 67657804) has the molecular formula C30H36N4O7 and a molecular weight of 564.64 g/mol. Its IUPAC name is 2-(carbamoylamino)-3-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-(carbamoylamino)-3-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid
PubChem CID67657804
Molecular FormulaC30H36N4O7
Molecular Weight564.64 g/mol
Exact Mass564.26
IUPAC Name2-(carbamoylamino)-3-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid
SMILESCC(C)(C)OC(=O)C1CC(C(=O)N2CCCC2)C(c2ccccc2)N1C(=O)Cc1cccc(C(=O)O)c1NC(N)=O
InChIInChI=1S/C30H36N4O7/c1-30(2,3)41-28(39)22-17-21(26(36)33-14-7-8-15-33)25(18-10-5-4-6-11-18)34(22)23(35)16-19-12-9-13-20(27(37)38)24(19)32-29(31)40/h4-6,9-13,21-22,25H,7-8,14-17H2,1-3H3,(H,37,38)(H3,31,32,40)
InChIKeySRGOKKRBNGHFDI-UHFFFAOYSA-N
XLogP3.34
TPSA159.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 1-(2-aminoacetyl)-4-(3,3-dimethylpiperidine-1-carbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 139692986
1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid
CID 86751902
2-O-tert-butyl 4-O-methyl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2,4-dicarboxylate
CID 86751903
tert-butyl 4-(dimethylcarbamoyl)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 139692966
tert-butyl 4-acetyl-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 86751927
tert-butyl 4-(hydroxymethyl)-1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 86751939
tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate
CID 71501992
3,3-dimethyl-1-[3-phenyl-4-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 42825801
2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 104601679
2-[2-(3-tert-butylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 104601774
tert-butyl 1-(phenylcarbamoyl)piperidine-2-carboxylate
CID 173109940
2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 19968213

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-3-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-(carbamoylamino)-3-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid (CID 67657804) is 2-(carbamoylamino)-3-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-(carbamoylamino)-3-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-(carbamoylamino)-3-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid is CC(C)(C)OC(=O)C1CC(C(=O)N2CCCC2)C(c2ccccc2)N1C(=O)Cc1cccc(C(=O)O)c1NC(N)=O.
What is the InChIKey of 2-(carbamoylamino)-3-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid?
The InChIKey is SRGOKKRBNGHFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O7/c1-30(2,3)41-28(39)22-17-21(26(36)33-14-7-8-15-33)25(18-10-5-4-6-11-18)34(22)23(35)16-19-12-9-13-20(27(37)38)24(19)32-29(31)40/h4-6,9-13,21-22,25H,7-8,14-17H2,1-3H3,(H,37,38)(H3,31,32,40).
What are the key properties of 2-(carbamoylamino)-3-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid?
2-(carbamoylamino)-3-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 564.64 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-3-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 67657804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).