[2-benzyl-3-[[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]amino]-3-oxopropyl]-tert-butylcarbamic acid

C30H30N4O4S — CID 69102254

IUPAC[2-benzyl-3-[[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]amino]-3-oxopropyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(CC(Cc1ccccc1)C(=O)Nc1cc(-c2c[nH]c3ncccc23)c(-c2ccoc2)s1)C(=O)O
InChIInChI=1S/C30H30N4O4S/c1-30(2,3)34(29(36)37)17-21(14-19-8-5-4-6-9-19)28(35)33-25-15-23(26(39-25)20-11-13-38-18-20)24-16-32-27-22(24)10-7-12-31-27/h4-13,15-16,18,21H,14,17H2,1-3H3,(H,31,32)(H,33,35)(H,36,37)
InChIKeyMQRSEQBWIMVEMR-UHFFFAOYSA-N
MW542.66 g/mol
LogP7.13
Rot. Bonds8

About [2-benzyl-3-[[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]amino]-3-oxopropyl]-tert-butylcarbamic acid

[2-benzyl-3-[[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]amino]-3-oxopropyl]-tert-butylcarbamic acid (PubChem CID 69102254) has the molecular formula C30H30N4O4S and a molecular weight of 542.66 g/mol. Its IUPAC name is [2-benzyl-3-[[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]amino]-3-oxopropyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[2-benzyl-3-[[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]amino]-3-oxopropyl]-tert-butylcarbamic acid
PubChem CID69102254
Molecular FormulaC30H30N4O4S
Molecular Weight542.66 g/mol
Exact Mass542.20
IUPAC Name[2-benzyl-3-[[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]amino]-3-oxopropyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(CC(Cc1ccccc1)C(=O)Nc1cc(-c2c[nH]c3ncccc23)c(-c2ccoc2)s1)C(=O)O
InChIInChI=1S/C30H30N4O4S/c1-30(2,3)34(29(36)37)17-21(14-19-8-5-4-6-9-19)28(35)33-25-15-23(26(39-25)20-11-13-38-18-20)24-16-32-27-22(24)10-7-12-31-27/h4-13,15-16,18,21H,14,17H2,1-3H3,(H,31,32)(H,33,35)(H,36,37)
InChIKeyMQRSEQBWIMVEMR-UHFFFAOYSA-N
XLogP7.13
TPSA111.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-benzyl-3-[[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]amino]-3-oxopropyl]-tert-butylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-benzyl-3-[[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]amino]-3-oxopropyl]-tert-butylcarbamic acid?
The IUPAC name of [2-benzyl-3-[[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]amino]-3-oxopropyl]-tert-butylcarbamic acid (CID 69102254) is [2-benzyl-3-[[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]amino]-3-oxopropyl]-tert-butylcarbamic acid.
What is the SMILES notation for [2-benzyl-3-[[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]amino]-3-oxopropyl]-tert-butylcarbamic acid?
The canonical SMILES for [2-benzyl-3-[[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]amino]-3-oxopropyl]-tert-butylcarbamic acid is CC(C)(C)N(CC(Cc1ccccc1)C(=O)Nc1cc(-c2c[nH]c3ncccc23)c(-c2ccoc2)s1)C(=O)O.
What is the InChIKey of [2-benzyl-3-[[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]amino]-3-oxopropyl]-tert-butylcarbamic acid?
The InChIKey is MQRSEQBWIMVEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4S/c1-30(2,3)34(29(36)37)17-21(14-19-8-5-4-6-9-19)28(35)33-25-15-23(26(39-25)20-11-13-38-18-20)24-16-32-27-22(24)10-7-12-31-27/h4-13,15-16,18,21H,14,17H2,1-3H3,(H,31,32)(H,33,35)(H,36,37).
What are the key properties of [2-benzyl-3-[[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]amino]-3-oxopropyl]-tert-butylcarbamic acid?
[2-benzyl-3-[[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]amino]-3-oxopropyl]-tert-butylcarbamic acid has a molecular weight of 542.66 g/mol, XLogP of 7.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-3-[[5-(furan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]amino]-3-oxopropyl]-tert-butylcarbamic acid is sourced from PubChem (CID 69102254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).