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

C27H28F2N4O5 — CID 127051437

IUPACethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)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)n1ccc2cc[nH]c2c1=O
InChIInChI=1S/C27H28F2N4O5/c1-2-38-23(34)6-4-19(15-18-8-11-31-25(18)35)32-26(36)22(14-16-3-5-20(28)21(29)13-16)33-12-9-17-7-10-30-24(17)27(33)37/h3-7,9-10,12-13,18-19,22,30H,2,8,11,14-15H2,1H3,(H,31,35)(H,32,36)/b6-4+/t18-,19+,22-/m0/s1
InChIKeyLOZACZCCTUYXAK-SKCSIGSZSA-N
MW526.54 g/mol
LogP2.52
Rot. Bonds10

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

ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 127051437) has the molecular formula C27H28F2N4O5 and a molecular weight of 526.54 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID127051437
Molecular FormulaC27H28F2N4O5
Molecular Weight526.54 g/mol
Exact Mass526.20
IUPAC Nameethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)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)n1ccc2cc[nH]c2c1=O
InChIInChI=1S/C27H28F2N4O5/c1-2-38-23(34)6-4-19(15-18-8-11-31-25(18)35)32-26(36)22(14-16-3-5-20(28)21(29)13-16)33-12-9-17-7-10-30-24(17)27(33)37/h3-7,9-10,12-13,18-19,22,30H,2,8,11,14-15H2,1H3,(H,31,35)(H,32,36)/b6-4+/t18-,19+,22-/m0/s1
InChIKeyLOZACZCCTUYXAK-SKCSIGSZSA-N
XLogP2.52
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)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)-3-(3,4-difluorophenyl)-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 127051437) is ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)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)n1ccc2cc[nH]c2c1=O.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is LOZACZCCTUYXAK-SKCSIGSZSA-N. The full InChI is InChI=1S/C27H28F2N4O5/c1-2-38-23(34)6-4-19(15-18-8-11-31-25(18)35)32-26(36)22(14-16-3-5-20(28)21(29)13-16)33-12-9-17-7-10-30-24(17)27(33)37/h3-7,9-10,12-13,18-19,22,30H,2,8,11,14-15H2,1H3,(H,31,35)(H,32,36)/b6-4+/t18-,19+,22-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 526.54 g/mol, XLogP of 2.52, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 127051437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).