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

C31H40FN5O7 — CID 6478230

IUPACethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C
InChIInChI=1S/C31H40FN5O7/c1-5-43-26(38)13-12-23(17-21-7-6-14-33-28(21)39)34-29(40)24(16-20-8-10-22(32)11-9-20)35-31(42)27(18(2)3)36-30(41)25-15-19(4)44-37-25/h8-13,15,18,21,23-24,27H,5-7,14,16-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,42)(H,36,41)/b13-12+/t21-,23+,24-,27-/m0/s1
InChIKeyCDUSHRVVRRRFJC-WMGNXNFISA-N
MW613.69 g/mol
LogP2.12
Rot. Bonds14

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

ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate (PubChem CID 6478230) has the molecular formula C31H40FN5O7 and a molecular weight of 613.69 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
PubChem CID6478230
Molecular FormulaC31H40FN5O7
Molecular Weight613.69 g/mol
Exact Mass613.29
IUPAC Nameethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C
InChIInChI=1S/C31H40FN5O7/c1-5-43-26(38)13-12-23(17-21-7-6-14-33-28(21)39)34-29(40)24(16-20-8-10-22(32)11-9-20)35-31(42)27(18(2)3)36-30(41)25-15-19(4)44-37-25/h8-13,15,18,21,23-24,27H,5-7,14,16-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,42)(H,36,41)/b13-12+/t21-,23+,24-,27-/m0/s1
InChIKeyCDUSHRVVRRRFJC-WMGNXNFISA-N
XLogP2.12
TPSA168.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.69
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate (CID 6478230) is ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate is CCOC(=O)/C=C/[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate?
The InChIKey is CDUSHRVVRRRFJC-WMGNXNFISA-N. The full InChI is InChI=1S/C31H40FN5O7/c1-5-43-26(38)13-12-23(17-21-7-6-14-33-28(21)39)34-29(40)24(16-20-8-10-22(32)11-9-20)35-31(42)27(18(2)3)36-30(41)25-15-19(4)44-37-25/h8-13,15,18,21,23-24,27H,5-7,14,16-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,42)(H,36,41)/b13-12+/t21-,23+,24-,27-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate?
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate has a molecular weight of 613.69 g/mol, XLogP of 2.12, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate is sourced from PubChem (CID 6478230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).