ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C30H32FN5O7 — CID 6477669

IUPACethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]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)cc1)n1cccc(NC(=O)c2cc(C)on2)c1=O
InChIInChI=1S/C30H32FN5O7/c1-3-42-26(37)11-10-22(17-20-12-13-32-27(20)38)33-29(40)25(16-19-6-8-21(31)9-7-19)36-14-4-5-23(30(36)41)34-28(39)24-15-18(2)43-35-24/h4-11,14-15,20,22,25H,3,12-13,16-17H2,1-2H3,(H,32,38)(H,33,40)(H,34,39)/b11-10+/t20-,22+,25-/m0/s1
InChIKeyDPSADWBPDLMTOY-BCDMVZSVSA-N
MW593.61 g/mol
LogP2.45
Rot. Bonds12

About ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 6477669) has the molecular formula C30H32FN5O7 and a molecular weight of 593.61 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID6477669
Molecular FormulaC30H32FN5O7
Molecular Weight593.61 g/mol
Exact Mass593.23
IUPAC Nameethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]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)cc1)n1cccc(NC(=O)c2cc(C)on2)c1=O
InChIInChI=1S/C30H32FN5O7/c1-3-42-26(37)11-10-22(17-20-12-13-32-27(20)38)33-29(40)25(16-19-6-8-21(31)9-7-19)36-14-4-5-23(30(36)41)34-28(39)24-15-18(2)43-35-24/h4-11,14-15,20,22,25H,3,12-13,16-17H2,1-2H3,(H,32,38)(H,33,40)(H,34,39)/b11-10+/t20-,22+,25-/m0/s1
InChIKeyDPSADWBPDLMTOY-BCDMVZSVSA-N
XLogP2.45
TPSA161.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.61
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]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-(4-fluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 6477669) is ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]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)cc1)n1cccc(NC(=O)c2cc(C)on2)c1=O.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is DPSADWBPDLMTOY-BCDMVZSVSA-N. The full InChI is InChI=1S/C30H32FN5O7/c1-3-42-26(37)11-10-22(17-20-12-13-32-27(20)38)33-29(40)25(16-19-6-8-21(31)9-7-19)36-14-4-5-23(30(36)41)34-28(39)24-15-18(2)43-35-24/h4-11,14-15,20,22,25H,3,12-13,16-17H2,1-2H3,(H,32,38)(H,33,40)(H,34,39)/b11-10+/t20-,22+,25-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 593.61 g/mol, XLogP of 2.45, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 6477669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).