ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

C32H43N5O7 — CID 6478282

IUPACethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]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](CCCCN)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H43N5O7/c1-2-43-29(39)19-17-25(16-18-28(34)38)35-31(41)27(21-23-11-5-3-6-12-23)36-30(40)26(15-9-10-20-33)37-32(42)44-22-24-13-7-4-8-14-24/h3-8,11-14,17,19,25-27H,2,9-10,15-16,18,20-22,33H2,1H3,(H2,34,38)(H,35,41)(H,36,40)(H,37,42)/b19-17+/t25-,26-,27-/m0/s1
InChIKeyXWNLLBWIUJTPNE-MWAXCLHBSA-N
MW609.72 g/mol
LogP2.01
Rot. Bonds19

About ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (PubChem CID 6478282) has the molecular formula C32H43N5O7 and a molecular weight of 609.72 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
PubChem CID6478282
Molecular FormulaC32H43N5O7
Molecular Weight609.72 g/mol
Exact Mass609.32
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]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](CCCCN)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H43N5O7/c1-2-43-29(39)19-17-25(16-18-28(34)38)35-31(41)27(21-23-11-5-3-6-12-23)36-30(40)26(15-9-10-20-33)37-32(42)44-22-24-13-7-4-8-14-24/h3-8,11-14,17,19,25-27H,2,9-10,15-16,18,20-22,33H2,1H3,(H2,34,38)(H,35,41)(H,36,40)(H,37,42)/b19-17+/t25-,26-,27-/m0/s1
InChIKeyXWNLLBWIUJTPNE-MWAXCLHBSA-N
XLogP2.01
TPSA191.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.72
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate with MolForge

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Related Compounds

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
(E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid
CID 6478234
benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 73350441
ethyl (E,4S)-7-amino-4-[[(2S)-3-(1H-imidazol-2-yl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
CID 6478313
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)-4-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 10700778
ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 59086113
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(2,5-dihydropyrrol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 6478174
ethyl (E,4S)-4-[[(2S)-2-[[(2R)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11296370
(3S)-3-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 122535324
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
5-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 18307676

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (CID 6478282) is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]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](CCCCN)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is XWNLLBWIUJTPNE-MWAXCLHBSA-N. The full InChI is InChI=1S/C32H43N5O7/c1-2-43-29(39)19-17-25(16-18-28(34)38)35-31(41)27(21-23-11-5-3-6-12-23)36-30(40)26(15-9-10-20-33)37-32(42)44-22-24-13-7-4-8-14-24/h3-8,11-14,17,19,25-27H,2,9-10,15-16,18,20-22,33H2,1H3,(H2,34,38)(H,35,41)(H,36,40)(H,37,42)/b19-17+/t25-,26-,27-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 609.72 g/mol, XLogP of 2.01, 19 rotatable bonds, 5 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)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 6478282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).