ethyl (E,4S)-4-[[(2S)-2-(1-benzyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)-3-(3,4-difluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C34H34F2N4O5 — CID 127049651

IUPACethyl (E,4S)-4-[[(2S)-2-(1-benzyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)-3-(3,4-difluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)c(F)c1)n1ccc2ccn(Cc3ccccc3)c2c1=O
InChIInChI=1S/C34H34F2N4O5/c1-2-45-30(41)11-9-26(20-25-12-15-37-32(25)42)38-33(43)29(19-23-8-10-27(35)28(36)18-23)40-17-14-24-13-16-39(31(24)34(40)44)21-22-6-4-3-5-7-22/h3-11,13-14,16-18,25-26,29H,2,12,15,19-21H2,1H3,(H,37,42)(H,38,43)/b11-9+/t25-,26+,29-/m0/s1
InChIKeyHHWBRYOQIFSDOQ-GXGOVSBUSA-N
MW616.67 g/mol
LogP4.04
Rot. Bonds12

About ethyl (E,4S)-4-[[(2S)-2-(1-benzyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)-3-(3,4-difluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

ethyl (E,4S)-4-[[(2S)-2-(1-benzyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)-3-(3,4-difluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 127049651) has the molecular formula C34H34F2N4O5 and a molecular weight of 616.67 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-(1-benzyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)-3-(3,4-difluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-(1-benzyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)-3-(3,4-difluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID127049651
Molecular FormulaC34H34F2N4O5
Molecular Weight616.67 g/mol
Exact Mass616.25
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-(1-benzyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)-3-(3,4-difluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)c(F)c1)n1ccc2ccn(Cc3ccccc3)c2c1=O
InChIInChI=1S/C34H34F2N4O5/c1-2-45-30(41)11-9-26(20-25-12-15-37-32(25)42)38-33(43)29(19-23-8-10-27(35)28(36)18-23)40-17-14-24-13-16-39(31(24)34(40)44)21-22-6-4-3-5-7-22/h3-11,13-14,16-18,25-26,29H,2,12,15,19-21H2,1H3,(H,37,42)(H,38,43)/b11-9+/t25-,26+,29-/m0/s1
InChIKeyHHWBRYOQIFSDOQ-GXGOVSBUSA-N
XLogP4.04
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.67
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-4-[[(2S)-2-(1-benzyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)-3-(3,4-difluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-2-(1-benzyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)-3-(3,4-difluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-(1-benzyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)-3-(3,4-difluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 127049651) is ethyl (E,4S)-4-[[(2S)-2-(1-benzyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)-3-(3,4-difluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-(1-benzyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)-3-(3,4-difluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-(1-benzyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)-3-(3,4-difluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)c(F)c1)n1ccc2ccn(Cc3ccccc3)c2c1=O.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-(1-benzyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)-3-(3,4-difluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is HHWBRYOQIFSDOQ-GXGOVSBUSA-N. The full InChI is InChI=1S/C34H34F2N4O5/c1-2-45-30(41)11-9-26(20-25-12-15-37-32(25)42)38-33(43)29(19-23-8-10-27(35)28(36)18-23)40-17-14-24-13-16-39(31(24)34(40)44)21-22-6-4-3-5-7-22/h3-11,13-14,16-18,25-26,29H,2,12,15,19-21H2,1H3,(H,37,42)(H,38,43)/b11-9+/t25-,26+,29-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-(1-benzyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)-3-(3,4-difluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-(1-benzyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)-3-(3,4-difluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 616.67 g/mol, XLogP of 4.04, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-2-(1-benzyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)-3-(3,4-difluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 127049651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).