6-(aminomethyl)-1-[[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid

C30H34N6O5 — CID 172528745

IUPAC6-(aminomethyl)-1-[[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)Nc2cc(Cn3c(C(=O)O)cc4ccc(CN)nc43)c3ccccc3c2)C1
InChIInChI=1S/C30H34N6O5/c1-30(2,3)41-29(40)34-22-10-11-35(17-22)28(39)33-23-12-18-6-4-5-7-24(18)20(13-23)16-36-25(27(37)38)14-19-8-9-21(15-31)32-26(19)36/h4-9,12-14,22H,10-11,15-17,31H2,1-3H3,(H,33,39)(H,34,40)(H,37,38)
InChIKeyLQDSSKOANQDLMO-UHFFFAOYSA-N
MW558.64 g/mol
LogP4.53
Rot. Bonds6

About 6-(aminomethyl)-1-[[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid

6-(aminomethyl)-1-[[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 172528745) has the molecular formula C30H34N6O5 and a molecular weight of 558.64 g/mol. Its IUPAC name is 6-(aminomethyl)-1-[[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(aminomethyl)-1-[[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID172528745
Molecular FormulaC30H34N6O5
Molecular Weight558.64 g/mol
Exact Mass558.26
IUPAC Name6-(aminomethyl)-1-[[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)Nc2cc(Cn3c(C(=O)O)cc4ccc(CN)nc43)c3ccccc3c2)C1
InChIInChI=1S/C30H34N6O5/c1-30(2,3)41-29(40)34-22-10-11-35(17-22)28(39)33-23-12-18-6-4-5-7-24(18)20(13-23)16-36-25(27(37)38)14-19-8-9-21(15-31)32-26(19)36/h4-9,12-14,22H,10-11,15-17,31H2,1-3H3,(H,33,39)(H,34,40)(H,37,38)
InChIKeyLQDSSKOANQDLMO-UHFFFAOYSA-N
XLogP4.53
TPSA151.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-(aminomethyl)-1-[[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamate
CID 110874414
ethyl 6-cyano-1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172528483
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
(1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-(furan-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172528531
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
2-(methylamino)ethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172528540
tert-butyl N-[1-[(4-propan-2-ylphenyl)carbamoyl]piperidin-4-yl]carbamate
CID 46262425
benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate
CID 165176941
tert-butyl N-[4-[[6-[(1R)-1-hydroxyethyl]-1-(naphthalen-1-ylmethyl)indole-2-carbonyl]amino]cyclohexyl]carbamate
CID 175842913
tert-butyl N-[1-[[4-(aminomethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 175191930
tert-butyl N-[(3R)-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 86593410
tert-butyl N-[1-[(4-methylquinazolin-2-yl)methyl]piperidin-4-yl]carbamate
CID 60512788

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-1-[[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 6-(aminomethyl)-1-[[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 172528745) is 6-(aminomethyl)-1-[[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(aminomethyl)-1-[[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 6-(aminomethyl)-1-[[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)NC1CCN(C(=O)Nc2cc(Cn3c(C(=O)O)cc4ccc(CN)nc43)c3ccccc3c2)C1.
What is the InChIKey of 6-(aminomethyl)-1-[[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is LQDSSKOANQDLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O5/c1-30(2,3)41-29(40)34-22-10-11-35(17-22)28(39)33-23-12-18-6-4-5-7-24(18)20(13-23)16-36-25(27(37)38)14-19-8-9-21(15-31)32-26(19)36/h4-9,12-14,22H,10-11,15-17,31H2,1-3H3,(H,33,39)(H,34,40)(H,37,38).
What are the key properties of 6-(aminomethyl)-1-[[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?
6-(aminomethyl)-1-[[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 558.64 g/mol, XLogP of 4.53, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-1-[[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 172528745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).