ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-methylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

C30H38N4O7S — CID 6478270

IUPACethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-methylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H38N4O7S/c1-3-40-27(36)17-15-23(14-16-26(31)35)32-28(37)24(18-21-10-6-4-7-11-21)33-29(38)25(20-42-2)34-30(39)41-19-22-12-8-5-9-13-22/h4-13,15,17,23-25H,3,14,16,18-20H2,1-2H3,(H2,31,35)(H,32,37)(H,33,38)(H,34,39)/b17-15+/t23-,24-,25-/m0/s1
InChIKeyFPNGXSWBHLLGLB-DUTVAUGGSA-N
MW598.72 g/mol
LogP2.24
Rot. Bonds17

About ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-methylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-methylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (PubChem CID 6478270) has the molecular formula C30H38N4O7S and a molecular weight of 598.72 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-methylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-methylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
PubChem CID6478270
Molecular FormulaC30H38N4O7S
Molecular Weight598.72 g/mol
Exact Mass598.25
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-methylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H38N4O7S/c1-3-40-27(36)17-15-23(14-16-26(31)35)32-28(37)24(18-21-10-6-4-7-11-21)33-29(38)25(20-42-2)34-30(39)41-19-22-12-8-5-9-13-22/h4-13,15,17,23-25H,3,14,16,18-20H2,1-2H3,(H2,31,35)(H,32,37)(H,33,38)(H,34,39)/b17-15+/t23-,24-,25-/m0/s1
InChIKeyFPNGXSWBHLLGLB-DUTVAUGGSA-N
XLogP2.24
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.72
LogP ≤ 52.24
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-[[(2R)-3-methylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]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-[[(2R)-3-methylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-methylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (CID 6478270) is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-methylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-methylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-methylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-methylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is FPNGXSWBHLLGLB-DUTVAUGGSA-N. The full InChI is InChI=1S/C30H38N4O7S/c1-3-40-27(36)17-15-23(14-16-26(31)35)32-28(37)24(18-21-10-6-4-7-11-21)33-29(38)25(20-42-2)34-30(39)41-19-22-12-8-5-9-13-22/h4-13,15,17,23-25H,3,14,16,18-20H2,1-2H3,(H2,31,35)(H,32,37)(H,33,38)(H,34,39)/b17-15+/t23-,24-,25-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-methylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-methylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 598.72 g/mol, XLogP of 2.24, 17 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-[[(2R)-3-methylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 6478270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).