tert-butyl N-[2-[[5-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate

C26H29N5O3S — CID 91167463

IUPACtert-butyl N-[2-[[5-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Cc1ccccc1)NC(=O)c1ccc(-c2cc(N)nc3[nH]ccc23)s1
InChIInChI=1S/C26H29N5O3S/c1-26(2,3)34-25(33)29-15-17(13-16-7-5-4-6-8-16)30-24(32)21-10-9-20(35-21)19-14-22(27)31-23-18(19)11-12-28-23/h4-12,14,17H,13,15H2,1-3H3,(H,29,33)(H,30,32)(H3,27,28,31)
InChIKeySAWLQVBTPHTNOO-UHFFFAOYSA-N
MW491.62 g/mol
LogP4.74
Rot. Bonds7

About tert-butyl N-[2-[[5-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate

tert-butyl N-[2-[[5-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate (PubChem CID 91167463) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate
PubChem CID91167463
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Nametert-butyl N-[2-[[5-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Cc1ccccc1)NC(=O)c1ccc(-c2cc(N)nc3[nH]ccc23)s1
InChIInChI=1S/C26H29N5O3S/c1-26(2,3)34-25(33)29-15-17(13-16-7-5-4-6-8-16)30-24(32)21-10-9-20(35-21)19-14-22(27)31-23-18(19)11-12-28-23/h4-12,14,17H,13,15H2,1-3H3,(H,29,33)(H,30,32)(H3,27,28,31)
InChIKeySAWLQVBTPHTNOO-UHFFFAOYSA-N
XLogP4.74
TPSA122.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate (CID 91167463) is tert-butyl N-[2-[[5-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate is CC(C)(C)OC(=O)NCC(Cc1ccccc1)NC(=O)c1ccc(-c2cc(N)nc3[nH]ccc23)s1.
What is the InChIKey of tert-butyl N-[2-[[5-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate?
The InChIKey is SAWLQVBTPHTNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-26(2,3)34-25(33)29-15-17(13-16-7-5-4-6-8-16)30-24(32)21-10-9-20(35-21)19-14-22(27)31-23-18(19)11-12-28-23/h4-12,14,17H,13,15H2,1-3H3,(H,29,33)(H,30,32)(H3,27,28,31).
What are the key properties of tert-butyl N-[2-[[5-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate?
tert-butyl N-[2-[[5-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate has a molecular weight of 491.62 g/mol, XLogP of 4.74, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate is sourced from PubChem (CID 91167463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).