[5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate

C30H33N5O5 — CID 135237865

About [5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate

[5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 135237865) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is [5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate.

Molecular Properties

• Compound Name: [5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
• PubChem CID: 135237865
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: [5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
• SMILES: C=CC(=O)Nc1cc(OC)cc(-c2cnc3c(c2)c(-c2ccnc(OC)c2)cn3COC(=O)[C@@H](N)[C@@H](C)CC)c1
• InChI: InChI=1S/C30H33N5O5/c1-6-18(3)28(31)30(37)40-17-35-16-25(19-8-9-32-27(13-19)39-5)24-12-21(15-33-29(24)35)20-10-22(34-26(36)7-2)14-23(11-20)38-4/h7-16,18,28H,2,6,17,31H2,1,3-5H3,(H,34,36)/t18-,28-/m0/s1
• InChIKey: OWKJROJTBIAXQD-JMQGSBJISA-N
• XLogP: 4.78
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate?

The IUPAC name of [5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate (CID 135237865) is [5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate.

What is the SMILES notation for [5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate?

The canonical SMILES for [5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate is C=CC(=O)Nc1cc(OC)cc(-c2cnc3c(c2)c(-c2ccnc(OC)c2)cn3COC(=O)[C@@H](N)[C@@H](C)CC)c1.

What is the InChIKey of [5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate?

The InChIKey is OWKJROJTBIAXQD-JMQGSBJISA-N. The full InChI is InChI=1S/C30H33N5O5/c1-6-18(3)28(31)30(37)40-17-35-16-25(19-8-9-32-27(13-19)39-5)24-12-21(15-33-29(24)35)20-10-22(34-26(36)7-2)14-23(11-20)38-4/h7-16,18,28H,2,6,17,31H2,1,3-5H3,(H,34,36)/t18-,28-/m0/s1.

What are the key properties of [5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate?

[5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate has a molecular weight of 543.62 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 135237865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).