5-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]pentanoic acid;hydrobromide

C31H44BrN5O6 — CID 67138985

IUPAC5-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]pentanoic acid;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(C)CC)c(OCCCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C31H43N5O6.BrH/c1-8-35(7)22-15-19(14-21(31(3,4)5)28(22)42-13-11-10-12-25(38)39)23(37)18-36-17-20-16-24(41-9-2)27(30(40)33-6)34-26(20)29(36)32;/h14-16,32H,8-13,17-18H2,1-7H3,(H,33,40)(H,38,39);1H/b32-29-;
InChIKeyJKDPYHOREDDFMI-ILHCEFDCSA-N
MW662.63 g/mol
LogP4.83
Rot. Bonds14

About 5-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]pentanoic acid;hydrobromide

5-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]pentanoic acid;hydrobromide (PubChem CID 67138985) has the molecular formula C31H44BrN5O6 and a molecular weight of 662.63 g/mol. Its IUPAC name is 5-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]pentanoic acid;hydrobromide.

Molecular Properties

Compound Name5-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]pentanoic acid;hydrobromide
PubChem CID67138985
Molecular FormulaC31H44BrN5O6
Molecular Weight662.63 g/mol
Exact Mass661.25
IUPAC Name5-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]pentanoic acid;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(C)CC)c(OCCCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C31H43N5O6.BrH/c1-8-35(7)22-15-19(14-21(31(3,4)5)28(22)42-13-11-10-12-25(38)39)23(37)18-36-17-20-16-24(41-9-2)27(30(40)33-6)34-26(20)29(36)32;/h14-16,32H,8-13,17-18H2,1-7H3,(H,33,40)(H,38,39);1H/b32-29-;
InChIKeyJKDPYHOREDDFMI-ILHCEFDCSA-N
XLogP4.83
TPSA145.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.63
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]pentanoic acid;hydrobromide?
The IUPAC name of 5-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]pentanoic acid;hydrobromide (CID 67138985) is 5-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]pentanoic acid;hydrobromide.
What is the SMILES notation for 5-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]pentanoic acid;hydrobromide?
The canonical SMILES for 5-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]pentanoic acid;hydrobromide is Br.[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(C)CC)c(OCCCCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 5-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]pentanoic acid;hydrobromide?
The InChIKey is JKDPYHOREDDFMI-ILHCEFDCSA-N. The full InChI is InChI=1S/C31H43N5O6.BrH/c1-8-35(7)22-15-19(14-21(31(3,4)5)28(22)42-13-11-10-12-25(38)39)23(37)18-36-17-20-16-24(41-9-2)27(30(40)33-6)34-26(20)29(36)32;/h14-16,32H,8-13,17-18H2,1-7H3,(H,33,40)(H,38,39);1H/b32-29-;.
What are the key properties of 5-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]pentanoic acid;hydrobromide?
5-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]pentanoic acid;hydrobromide has a molecular weight of 662.63 g/mol, XLogP of 4.83, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-tert-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]pentanoic acid;hydrobromide is sourced from PubChem (CID 67138985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).