tert-butyl N-[2-[4-bromo-2-carbamoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-3-yl]oxy-3-phenylpropyl]carbamate

C26H27BrN4O4S — CID 70312504

IUPACtert-butyl N-[2-[4-bromo-2-carbamoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-3-yl]oxy-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Cc1ccccc1)Oc1c(C(N)=O)sc(-c2ccnc3[nH]ccc23)c1Br
InChIInChI=1S/C26H27BrN4O4S/c1-26(2,3)35-25(33)31-14-16(13-15-7-5-4-6-8-15)34-20-19(27)21(36-22(20)23(28)32)17-9-11-29-24-18(17)10-12-30-24/h4-12,16H,13-14H2,1-3H3,(H2,28,32)(H,29,30)(H,31,33)
InChIKeyAQOWEEJWLPKFBE-UHFFFAOYSA-N
MW571.50 g/mol
LogP5.67
Rot. Bonds8

About tert-butyl N-[2-[4-bromo-2-carbamoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-3-yl]oxy-3-phenylpropyl]carbamate

tert-butyl N-[2-[4-bromo-2-carbamoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-3-yl]oxy-3-phenylpropyl]carbamate (PubChem CID 70312504) has the molecular formula C26H27BrN4O4S and a molecular weight of 571.50 g/mol. Its IUPAC name is tert-butyl N-[2-[4-bromo-2-carbamoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-3-yl]oxy-3-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-bromo-2-carbamoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-3-yl]oxy-3-phenylpropyl]carbamate
PubChem CID70312504
Molecular FormulaC26H27BrN4O4S
Molecular Weight571.50 g/mol
Exact Mass570.09
IUPAC Nametert-butyl N-[2-[4-bromo-2-carbamoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-3-yl]oxy-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Cc1ccccc1)Oc1c(C(N)=O)sc(-c2ccnc3[nH]ccc23)c1Br
InChIInChI=1S/C26H27BrN4O4S/c1-26(2,3)35-25(33)31-14-16(13-15-7-5-4-6-8-15)34-20-19(27)21(36-22(20)23(28)32)17-9-11-29-24-18(17)10-12-30-24/h4-12,16H,13-14H2,1-3H3,(H2,28,32)(H,29,30)(H,31,33)
InChIKeyAQOWEEJWLPKFBE-UHFFFAOYSA-N
XLogP5.67
TPSA119.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.50
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[4-bromo-2-carbamoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-3-yl]oxy-3-phenylpropyl]carbamate 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

tert-butyl N-[2-[[5-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate
CID 91167463
tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 76693816
N-(1-amino-4-phenylbutan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 69102545
tert-butyl N-[2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carbonyl]-hydroxyamino]-3-phenylpropyl]carbamate
CID 91322538
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
bis(1H-imidazol-2-yl)methanone;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 22857905
tert-butyl N-[(2S)-3-phenyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]carbamate
CID 69082890
tert-butyl N-[3-(3-aminophenyl)-2-(3-chlorophenoxy)propyl]carbamate
CID 174734745
[2-[(2R)-2-amino-3-phenylpropanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (2R)-2-amino-3-phenylpropanoate
CID 18665277
tert-butyl N-(2-benzyl-3-oxohexyl)carbamate
CID 11208944
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanoic acid
CID 135261196
tert-butyl N-[[4-(phenoxymethyl)-2-pyridinyl]methyl]carbamate
CID 156818686

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-bromo-2-carbamoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-3-yl]oxy-3-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-bromo-2-carbamoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-3-yl]oxy-3-phenylpropyl]carbamate (CID 70312504) is tert-butyl N-[2-[4-bromo-2-carbamoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-3-yl]oxy-3-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-bromo-2-carbamoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-3-yl]oxy-3-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-bromo-2-carbamoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-3-yl]oxy-3-phenylpropyl]carbamate is CC(C)(C)OC(=O)NCC(Cc1ccccc1)Oc1c(C(N)=O)sc(-c2ccnc3[nH]ccc23)c1Br.
What is the InChIKey of tert-butyl N-[2-[4-bromo-2-carbamoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-3-yl]oxy-3-phenylpropyl]carbamate?
The InChIKey is AQOWEEJWLPKFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O4S/c1-26(2,3)35-25(33)31-14-16(13-15-7-5-4-6-8-15)34-20-19(27)21(36-22(20)23(28)32)17-9-11-29-24-18(17)10-12-30-24/h4-12,16H,13-14H2,1-3H3,(H2,28,32)(H,29,30)(H,31,33).
What are the key properties of tert-butyl N-[2-[4-bromo-2-carbamoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-3-yl]oxy-3-phenylpropyl]carbamate?
tert-butyl N-[2-[4-bromo-2-carbamoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-3-yl]oxy-3-phenylpropyl]carbamate has a molecular weight of 571.50 g/mol, XLogP of 5.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-bromo-2-carbamoyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-3-yl]oxy-3-phenylpropyl]carbamate is sourced from PubChem (CID 70312504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).