ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate

C62H68N8O14 — CID 15954621

IUPACethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/2C31H34N4O7/c2*1-2-41-28(37)18-16-24(15-17-27(32)36)33-29(38)26(20-22-10-5-3-6-11-22)35-19-9-14-25(30(35)39)34-31(40)42-21-23-12-7-4-8-13-23/h2*3-14,16,18-19,24,26H,2,15,17,20-21H2,1H3,(H2,32,36)(H,33,38)(H,34,40)/b2*18-16+/t24-,26+;24-,26-/m00/s1
InChIKeyQUOGOGWIJSSXCA-JSNYZJAISA-N
MW1149.27 g/mol
LogP6.50
Rot. Bonds28

About ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate

ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate (PubChem CID 15954621) has the molecular formula C62H68N8O14 and a molecular weight of 1149.27 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate
PubChem CID15954621
Molecular FormulaC62H68N8O14
Molecular Weight1149.27 g/mol
Exact Mass1148.49
IUPAC Nameethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/2C31H34N4O7/c2*1-2-41-28(37)18-16-24(15-17-27(32)36)33-29(38)26(20-22-10-5-3-6-11-22)35-19-9-14-25(30(35)39)34-31(40)42-21-23-12-7-4-8-13-23/h2*3-14,16,18-19,24,26H,2,15,17,20-21H2,1H3,(H2,32,36)(H,33,38)(H,34,40)/b2*18-16+/t24-,26+;24-,26-/m00/s1
InChIKeyQUOGOGWIJSSXCA-JSNYZJAISA-N
XLogP6.50
TPSA317.64 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001149.27
LogP ≤ 56.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-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 4-[[2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate
CID 78412240
ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 10887400
N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]cyclopentanecarboxamide
CID 59038159
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-(methylamino)-7-oxohept-2-enoate
CID 59038120
[[(E,4S)-7-ethoxy-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-oxohept-5-enoyl]amino]thallium
CID 153014986
benzyl N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-3-phenylpropan-2-yl]-3-pyridinyl]carbamate
CID 59038135
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 6478282
benzyl N-[1-[2-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate
CID 59038132
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)-4-[[(2S)-3-cyclohexyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 11007272
(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)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 59086113

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate (CID 15954621) is ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O.CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O.
What is the InChIKey of ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate?
The InChIKey is QUOGOGWIJSSXCA-JSNYZJAISA-N. The full InChI is InChI=1S/2C31H34N4O7/c2*1-2-41-28(37)18-16-24(15-17-27(32)36)33-29(38)26(20-22-10-5-3-6-11-22)35-19-9-14-25(30(35)39)34-31(40)42-21-23-12-7-4-8-13-23/h2*3-14,16,18-19,24,26H,2,15,17,20-21H2,1H3,(H2,32,36)(H,33,38)(H,34,40)/b2*18-16+/t24-,26+;24-,26-/m00/s1.
What are the key properties of ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate?
ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate has a molecular weight of 1149.27 g/mol, XLogP of 6.50, 28 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate is sourced from PubChem (CID 15954621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).