benzyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2R)-3-methyl-2-[(5-methyl-2,3-dihydro-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate

C33H40FN5O7 — CID 25234696

IUPACbenzyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2R)-3-methyl-2-[(5-methyl-2,3-dihydro-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
SMILESCC1=CC(C(=O)N[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C/C(=O)OCc2ccccc2)CCC(N)=O)C(C)C)NO1
InChIInChI=1S/C33H40FN5O7/c1-20(2)30(38-32(43)27-17-21(3)46-39-27)33(44)37-26(18-22-9-11-24(34)12-10-22)31(42)36-25(13-15-28(35)40)14-16-29(41)45-19-23-7-5-4-6-8-23/h4-12,14,16-17,20,25-27,30,39H,13,15,18-19H2,1-3H3,(H2,35,40)(H,36,42)(H,37,44)(H,38,43)/b16-14+/t25-,26-,27?,30+/m0/s1
InChIKeyWNDJIPBQMVZJPN-JSQWKHSQSA-N
MW637.71 g/mol
LogP1.85
Rot. Bonds16

About benzyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2R)-3-methyl-2-[(5-methyl-2,3-dihydro-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate

benzyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2R)-3-methyl-2-[(5-methyl-2,3-dihydro-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate (PubChem CID 25234696) has the molecular formula C33H40FN5O7 and a molecular weight of 637.71 g/mol. Its IUPAC name is benzyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2R)-3-methyl-2-[(5-methyl-2,3-dihydro-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Namebenzyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2R)-3-methyl-2-[(5-methyl-2,3-dihydro-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
PubChem CID25234696
Molecular FormulaC33H40FN5O7
Molecular Weight637.71 g/mol
Exact Mass637.29
IUPAC Namebenzyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2R)-3-methyl-2-[(5-methyl-2,3-dihydro-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
SMILESCC1=CC(C(=O)N[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C/C(=O)OCc2ccccc2)CCC(N)=O)C(C)C)NO1
InChIInChI=1S/C33H40FN5O7/c1-20(2)30(38-32(43)27-17-21(3)46-39-27)33(44)37-26(18-22-9-11-24(34)12-10-22)31(42)36-25(13-15-28(35)40)14-16-29(41)45-19-23-7-5-4-6-8-23/h4-12,14,16-17,20,25-27,30,39H,13,15,18-19H2,1-3H3,(H2,35,40)(H,36,42)(H,37,44)(H,38,43)/b16-14+/t25-,26-,27?,30+/m0/s1
InChIKeyWNDJIPBQMVZJPN-JSQWKHSQSA-N
XLogP1.85
TPSA177.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.71
LogP ≤ 51.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2R)-3-methyl-2-[(5-methyl-2,3-dihydro-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-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

Related Compounds

ethyl (4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(1,3-dithiolane-2-carbonylamino)-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate
CID 90984274
pyridin-3-ylmethyl (4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(1,3-dithiolane-2-carbonylamino)-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate
CID 91418810
naphthalen-1-ylmethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
CID 16747753
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(1,3-dithiolane-2-carbonylamino)-3,3-dimethylbutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate
CID 58607750
ethyl (4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 91179181
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 6478288
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-ethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
CID 6478255
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 6478282
ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 59086113
(E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid
CID 6478234
ethyl (E,4S)-4-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 10653026
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18482349

Frequently Asked Questions

What is the IUPAC name of benzyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2R)-3-methyl-2-[(5-methyl-2,3-dihydro-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of benzyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2R)-3-methyl-2-[(5-methyl-2,3-dihydro-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate (CID 25234696) is benzyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2R)-3-methyl-2-[(5-methyl-2,3-dihydro-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for benzyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2R)-3-methyl-2-[(5-methyl-2,3-dihydro-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for benzyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2R)-3-methyl-2-[(5-methyl-2,3-dihydro-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate is CC1=CC(C(=O)N[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C/C(=O)OCc2ccccc2)CCC(N)=O)C(C)C)NO1.
What is the InChIKey of benzyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2R)-3-methyl-2-[(5-methyl-2,3-dihydro-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is WNDJIPBQMVZJPN-JSQWKHSQSA-N. The full InChI is InChI=1S/C33H40FN5O7/c1-20(2)30(38-32(43)27-17-21(3)46-39-27)33(44)37-26(18-22-9-11-24(34)12-10-22)31(42)36-25(13-15-28(35)40)14-16-29(41)45-19-23-7-5-4-6-8-23/h4-12,14,16-17,20,25-27,30,39H,13,15,18-19H2,1-3H3,(H2,35,40)(H,36,42)(H,37,44)(H,38,43)/b16-14+/t25-,26-,27?,30+/m0/s1.
What are the key properties of benzyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2R)-3-methyl-2-[(5-methyl-2,3-dihydro-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
benzyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2R)-3-methyl-2-[(5-methyl-2,3-dihydro-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 637.71 g/mol, XLogP of 1.85, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2R)-3-methyl-2-[(5-methyl-2,3-dihydro-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 25234696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).