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

C28H39FN4O6S2 — CID 58607750

IUPACethyl (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
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)C1SCCS1)C(C)(C)C
InChIInChI=1S/C28H39FN4O6S2/c1-5-39-22(35)13-11-19(10-12-21(30)34)31-24(36)20(16-17-6-8-18(29)9-7-17)32-25(37)23(28(2,3)4)33-26(38)27-40-14-15-41-27/h6-9,11,13,19-20,23,27H,5,10,12,14-16H2,1-4H3,(H2,30,34)(H,31,36)(H,32,37)(H,33,38)/b13-11+/t19-,20-,23+/m0/s1
InChIKeyGSMZYMIYGHSQRY-DMFNCOCSSA-N
MW610.77 g/mol
LogP2.06
Rot. Bonds14

About 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

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 (PubChem CID 58607750) has the molecular formula C28H39FN4O6S2 and a molecular weight of 610.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID58607750
Molecular FormulaC28H39FN4O6S2
Molecular Weight610.77 g/mol
Exact Mass610.23
IUPAC Nameethyl (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
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)C1SCCS1)C(C)(C)C
InChIInChI=1S/C28H39FN4O6S2/c1-5-39-22(35)13-11-19(10-12-21(30)34)31-24(36)20(16-17-6-8-18(29)9-7-17)32-25(37)23(28(2,3)4)33-26(38)27-40-14-15-41-27/h6-9,11,13,19-20,23,27H,5,10,12,14-16H2,1-4H3,(H2,30,34)(H,31,36)(H,32,37)(H,33,38)/b13-11+/t19-,20-,23+/m0/s1
InChIKeyGSMZYMIYGHSQRY-DMFNCOCSSA-N
XLogP2.06
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.77
LogP ≤ 52.06
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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)C1SCCS1)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is GSMZYMIYGHSQRY-DMFNCOCSSA-N. The full InChI is InChI=1S/C28H39FN4O6S2/c1-5-39-22(35)13-11-19(10-12-21(30)34)31-24(36)20(16-17-6-8-18(29)9-7-17)32-25(37)23(28(2,3)4)33-26(38)27-40-14-15-41-27/h6-9,11,13,19-20,23,27H,5,10,12,14-16H2,1-4H3,(H2,30,34)(H,31,36)(H,32,37)(H,33,38)/b13-11+/t19-,20-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 610.77 g/mol, XLogP of 2.06, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58607750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).