1-methyl-4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrol-2-yl]-2-oxoethyl]amino]pyrrole-2-carboxylic acid

C17H22N4O5 — CID 163616902

IUPAC1-methyl-4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrol-2-yl]-2-oxoethyl]amino]pyrrole-2-carboxylic acid
SMILESCn1cc(NCC(=O)c2cc(NC(=O)OC(C)(C)C)c[nH]2)cc1C(=O)O
InChIInChI=1S/C17H22N4O5/c1-17(2,3)26-16(25)20-10-5-12(19-7-10)14(22)8-18-11-6-13(15(23)24)21(4)9-11/h5-7,9,18-19H,8H2,1-4H3,(H,20,25)(H,23,24)
InChIKeyHKTCUPMSGIYRIS-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.69
Rot. Bonds6

About 1-methyl-4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrol-2-yl]-2-oxoethyl]amino]pyrrole-2-carboxylic acid

1-methyl-4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrol-2-yl]-2-oxoethyl]amino]pyrrole-2-carboxylic acid (PubChem CID 163616902) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-methyl-4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrol-2-yl]-2-oxoethyl]amino]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrol-2-yl]-2-oxoethyl]amino]pyrrole-2-carboxylic acid
PubChem CID163616902
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Name1-methyl-4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrol-2-yl]-2-oxoethyl]amino]pyrrole-2-carboxylic acid
SMILESCn1cc(NCC(=O)c2cc(NC(=O)OC(C)(C)C)c[nH]2)cc1C(=O)O
InChIInChI=1S/C17H22N4O5/c1-17(2,3)26-16(25)20-10-5-12(19-7-10)14(22)8-18-11-6-13(15(23)24)21(4)9-11/h5-7,9,18-19H,8H2,1-4H3,(H,20,25)(H,23,24)
InChIKeyHKTCUPMSGIYRIS-UHFFFAOYSA-N
XLogP2.69
TPSA125.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate
CID 102513755
tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(2-phenylacetyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxylic acid
CID 158727360
tert-butyl N-[1-methyl-5-[[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate
CID 129236892
tert-butyl N-[5-[[5-[hydroxy(methoxy)methyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate
CID 143423602
tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate
CID 139573166
4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid;4-methyl-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid;2-morpholin-4-ylethanamine;hydrochloride
CID 162007491
5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid
CID 142617368
tert-butyl N-[3-[[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamate;tert-butyl N-[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate
CID 159075818
prop-2-enyl N-[4-[[1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carbonyl]amino]phenyl]carbamate
CID 162489070
tert-butyl N-[1-methyl-5-[[1-methyl-2-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propylcarbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]carbamate
CID 58945343
4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid
CID 147264482
1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxylic acid
CID 166705177

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrol-2-yl]-2-oxoethyl]amino]pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrol-2-yl]-2-oxoethyl]amino]pyrrole-2-carboxylic acid (CID 163616902) is 1-methyl-4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrol-2-yl]-2-oxoethyl]amino]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrol-2-yl]-2-oxoethyl]amino]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrol-2-yl]-2-oxoethyl]amino]pyrrole-2-carboxylic acid is Cn1cc(NCC(=O)c2cc(NC(=O)OC(C)(C)C)c[nH]2)cc1C(=O)O.
What is the InChIKey of 1-methyl-4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrol-2-yl]-2-oxoethyl]amino]pyrrole-2-carboxylic acid?
The InChIKey is HKTCUPMSGIYRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-17(2,3)26-16(25)20-10-5-12(19-7-10)14(22)8-18-11-6-13(15(23)24)21(4)9-11/h5-7,9,18-19H,8H2,1-4H3,(H,20,25)(H,23,24).
What are the key properties of 1-methyl-4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrol-2-yl]-2-oxoethyl]amino]pyrrole-2-carboxylic acid?
1-methyl-4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrol-2-yl]-2-oxoethyl]amino]pyrrole-2-carboxylic acid has a molecular weight of 362.39 g/mol, XLogP of 2.69, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrol-2-yl]-2-oxoethyl]amino]pyrrole-2-carboxylic acid is sourced from PubChem (CID 163616902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).