ethyl (E,6S)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate

C40H61N5O8 — CID 146213575

IUPACethyl (E,6S)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate
SMILESCCOC(=O)/C=C/CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCC(C)C)C1CCCCC1)C(C)C
InChIInChI=1S/C40H61N5O8/c1-6-52-33(46)22-14-13-20-31(42-40(51)53-26-29-16-9-7-10-17-29)36(47)43-34(28(4)5)39(50)45-25-15-21-32(45)37(48)44-35(30-18-11-8-12-19-30)38(49)41-24-23-27(2)3/h7,9-10,14,16-17,22,27-28,30-32,34-35H,6,8,11-13,15,18-21,23-26H2,1-5H3,(H,41,49)(H,42,51)(H,43,47)(H,44,48)/b22-14+/t31-,32-,34-,35-/m0/s1
InChIKeyCHHRSPNISPJAAM-NZPXGRPQSA-N
MW739.96 g/mol
LogP4.54
Rot. Bonds19

About ethyl (E,6S)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate

ethyl (E,6S)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate (PubChem CID 146213575) has the molecular formula C40H61N5O8 and a molecular weight of 739.96 g/mol. Its IUPAC name is ethyl (E,6S)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,6S)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate
PubChem CID146213575
Molecular FormulaC40H61N5O8
Molecular Weight739.96 g/mol
Exact Mass739.45
IUPAC Nameethyl (E,6S)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate
SMILESCCOC(=O)/C=C/CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCC(C)C)C1CCCCC1)C(C)C
InChIInChI=1S/C40H61N5O8/c1-6-52-33(46)22-14-13-20-31(42-40(51)53-26-29-16-9-7-10-17-29)36(47)43-34(28(4)5)39(50)45-25-15-21-32(45)37(48)44-35(30-18-11-8-12-19-30)38(49)41-24-23-27(2)3/h7,9-10,14,16-17,22,27-28,30-32,34-35H,6,8,11-13,15,18-21,23-26H2,1-5H3,(H,41,49)(H,42,51)(H,43,47)(H,44,48)/b22-14+/t31-,32-,34-,35-/m0/s1
InChIKeyCHHRSPNISPJAAM-NZPXGRPQSA-N
XLogP4.54
TPSA172.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.96
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E,6S)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate with MolForge

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Related Compounds

(E)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoic acid
CID 146197605
benzyl N-[(2S)-1-[[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 18603157
benzyl N-[(2S)-1-[(2S)-2-[(1,1-diethoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70045855
benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 10696687
ethyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53361915
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate
CID 20834250
benzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-(1-methylbenzimidazol-2-yl)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 10415426
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
(2S)-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58605958
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 175757549
(2S)-3-phenyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 53249330
benzyl (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241695

Frequently Asked Questions

What is the IUPAC name of ethyl (E,6S)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate?
The IUPAC name of ethyl (E,6S)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate (CID 146213575) is ethyl (E,6S)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate.
What is the SMILES notation for ethyl (E,6S)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate?
The canonical SMILES for ethyl (E,6S)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate is CCOC(=O)/C=C/CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCC(C)C)C1CCCCC1)C(C)C.
What is the InChIKey of ethyl (E,6S)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate?
The InChIKey is CHHRSPNISPJAAM-NZPXGRPQSA-N. The full InChI is InChI=1S/C40H61N5O8/c1-6-52-33(46)22-14-13-20-31(42-40(51)53-26-29-16-9-7-10-17-29)36(47)43-34(28(4)5)39(50)45-25-15-21-32(45)37(48)44-35(30-18-11-8-12-19-30)38(49)41-24-23-27(2)3/h7,9-10,14,16-17,22,27-28,30-32,34-35H,6,8,11-13,15,18-21,23-26H2,1-5H3,(H,41,49)(H,42,51)(H,43,47)(H,44,48)/b22-14+/t31-,32-,34-,35-/m0/s1.
What are the key properties of ethyl (E,6S)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate?
ethyl (E,6S)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate has a molecular weight of 739.96 g/mol, XLogP of 4.54, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,6S)-7-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate is sourced from PubChem (CID 146213575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).