ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pent-2-enoate

C37H53N5O8 — CID 10652266

IUPACethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CNCCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C37H53N5O8/c1-7-48-32(43)19-18-29(24-38-20-21-39-35(46)50-37(4,5)6)40-33(44)31(23-27-14-10-8-11-15-27)41-34(45)30(22-26(2)3)42-36(47)49-25-28-16-12-9-13-17-28/h8-19,26,29-31,38H,7,20-25H2,1-6H3,(H,39,46)(H,40,44)(H,41,45)(H,42,47)/b19-18+/t29-,30+,31+/m1/s1
InChIKeyXEIBVJZPXFSXDA-AUKYXREDSA-N
MW695.86 g/mol
LogP3.77
Rot. Bonds19

About ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pent-2-enoate

ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pent-2-enoate (PubChem CID 10652266) has the molecular formula C37H53N5O8 and a molecular weight of 695.86 g/mol. Its IUPAC name is ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pent-2-enoate
PubChem CID10652266
Molecular FormulaC37H53N5O8
Molecular Weight695.86 g/mol
Exact Mass695.39
IUPAC Nameethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CNCCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C37H53N5O8/c1-7-48-32(43)19-18-29(24-38-20-21-39-35(46)50-37(4,5)6)40-33(44)31(23-27-14-10-8-11-15-27)41-34(45)30(22-26(2)3)42-36(47)49-25-28-16-12-9-13-17-28/h8-19,26,29-31,38H,7,20-25H2,1-6H3,(H,39,46)(H,40,44)(H,41,45)(H,42,47)/b19-18+/t29-,30+,31+/m1/s1
InChIKeyXEIBVJZPXFSXDA-AUKYXREDSA-N
XLogP3.77
TPSA173.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.86
LogP ≤ 53.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pent-2-enoate with MolForge

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Related Compounds

(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)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoate
CID 5365131
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,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(2-oxoimidazolidin-1-yl)pent-2-enoate;methane
CID 159553085
(4S)-6-methyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hept-2-enoic acid
CID 139914099
ethyl (E,4S)-4-[[(2S)-2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 143078342
ethyl (4S)-4-[[(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 91356750
benzyl N-[(2S)-4-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-1-oxopentan-2-yl]carbamate
CID 10502292
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10346223
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pent-2-enoate?
The IUPAC name of ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pent-2-enoate (CID 10652266) is ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pent-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pent-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pent-2-enoate is CCOC(=O)/C=C/[C@H](CNCCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pent-2-enoate?
The InChIKey is XEIBVJZPXFSXDA-AUKYXREDSA-N. The full InChI is InChI=1S/C37H53N5O8/c1-7-48-32(43)19-18-29(24-38-20-21-39-35(46)50-37(4,5)6)40-33(44)31(23-27-14-10-8-11-15-27)41-34(45)30(22-26(2)3)42-36(47)49-25-28-16-12-9-13-17-28/h8-19,26,29-31,38H,7,20-25H2,1-6H3,(H,39,46)(H,40,44)(H,41,45)(H,42,47)/b19-18+/t29-,30+,31+/m1/s1.
What are the key properties of ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pent-2-enoate?
ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pent-2-enoate has a molecular weight of 695.86 g/mol, XLogP of 3.77, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pent-2-enoate is sourced from PubChem (CID 10652266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).