ethyl (2S)-2-[[(E)-5-[[(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]pent-2-enoyl]amino]-3-phenylpropanoate

C38H46N6O8 — CID 102080725

IUPACethyl (2S)-2-[[(E)-5-[[(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]pent-2-enoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/CCNC(=O)[C@@H](N)CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C38H46N6O8/c1-2-50-35(47)32(25-28-15-6-3-7-16-28)42-33(45)22-12-13-23-40-34(46)31(39)21-14-24-41-36(43-37(48)51-26-29-17-8-4-9-18-29)44-38(49)52-27-30-19-10-5-11-20-30/h3-12,15-20,22,31-32H,2,13-14,21,23-27,39H2,1H3,(H,40,46)(H,42,45)(H2,41,43,44,48,49)/b22-12+/t31-,32-/m0/s1
InChIKeyMOFRSFWGATYDHD-OCMKAKHUSA-N
MW714.82 g/mol
LogP3.66
Rot. Bonds18

About ethyl (2S)-2-[[(E)-5-[[(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]pent-2-enoyl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[(E)-5-[[(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]pent-2-enoyl]amino]-3-phenylpropanoate (PubChem CID 102080725) has the molecular formula C38H46N6O8 and a molecular weight of 714.82 g/mol. Its IUPAC name is ethyl (2S)-2-[[(E)-5-[[(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]pent-2-enoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(E)-5-[[(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]pent-2-enoyl]amino]-3-phenylpropanoate
PubChem CID102080725
Molecular FormulaC38H46N6O8
Molecular Weight714.82 g/mol
Exact Mass714.34
IUPAC Nameethyl (2S)-2-[[(E)-5-[[(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]pent-2-enoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/CCNC(=O)[C@@H](N)CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C38H46N6O8/c1-2-50-35(47)32(25-28-15-6-3-7-16-28)42-33(45)22-12-13-23-40-34(46)31(39)21-14-24-41-36(43-37(48)51-26-29-17-8-4-9-18-29)44-38(49)52-27-30-19-10-5-11-20-30/h3-12,15-20,22,31-32H,2,13-14,21,23-27,39H2,1H3,(H,40,46)(H,42,45)(H2,41,43,44,48,49)/b22-12+/t31-,32-/m0/s1
InChIKeyMOFRSFWGATYDHD-OCMKAKHUSA-N
XLogP3.66
TPSA199.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.82
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid
CID 11080721
(2-chlorophenyl)methyl N-[6-amino-5-[[2-[[2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 123879259
benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 25216027
benzyl N-[(2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-(3,4-dimethylanilino)-1-oxopentan-2-yl]carbamate
CID 124587115
benzyl N-[N'-[(4S)-4-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-naphthalen-2-ylethylamino)-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 23584257
benzyl N-[N'-[(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 11136225
ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 162529568
ethyl 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 21155720
[8-[[(2S)-4-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-[6-(2-hexyldecanoyloxy)hexylamino]-1-oxobutan-2-yl]amino]-8-oxooctyl] 2-hexyldecanoate
CID 178056654
ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane
CID 143293600
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
benzyl N-[N'-[(4S)-4-amino-5-sulfamoylpentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 10577049

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(E)-5-[[(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]pent-2-enoyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[(E)-5-[[(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]pent-2-enoyl]amino]-3-phenylpropanoate (CID 102080725) is ethyl (2S)-2-[[(E)-5-[[(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]pent-2-enoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[(E)-5-[[(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]pent-2-enoyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[(E)-5-[[(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]pent-2-enoyl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/CCNC(=O)[C@@H](N)CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[(E)-5-[[(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]pent-2-enoyl]amino]-3-phenylpropanoate?
The InChIKey is MOFRSFWGATYDHD-OCMKAKHUSA-N. The full InChI is InChI=1S/C38H46N6O8/c1-2-50-35(47)32(25-28-15-6-3-7-16-28)42-33(45)22-12-13-23-40-34(46)31(39)21-14-24-41-36(43-37(48)51-26-29-17-8-4-9-18-29)44-38(49)52-27-30-19-10-5-11-20-30/h3-12,15-20,22,31-32H,2,13-14,21,23-27,39H2,1H3,(H,40,46)(H,42,45)(H2,41,43,44,48,49)/b22-12+/t31-,32-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(E)-5-[[(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]pent-2-enoyl]amino]-3-phenylpropanoate?
ethyl (2S)-2-[[(E)-5-[[(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]pent-2-enoyl]amino]-3-phenylpropanoate has a molecular weight of 714.82 g/mol, XLogP of 3.66, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(E)-5-[[(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]pent-2-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 102080725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).