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

C34H47N5O7 — CID 159553085

IUPACethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(2-oxoimidazolidin-1-yl)pent-2-enoate;methane
SMILESC.CCOC(=O)/C=C/[C@H](CN1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H43N5O7.CH4/c1-4-44-29(39)16-15-26(21-38-18-17-34-32(38)42)35-30(40)28(20-24-11-7-5-8-12-24)36-31(41)27(19-23(2)3)37-33(43)45-22-25-13-9-6-10-14-25;/h5-16,23,26-28H,4,17-22H2,1-3H3,(H,34,42)(H,35,40)(H,36,41)(H,37,43);1H4/b16-15+;/t26-,27+,28+;/m1./s1
InChIKeyMFQJKXXDUFTNTK-XDRRNIPUSA-N
MW637.78 g/mol
LogP3.32
Rot. Bonds16

About 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

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 (PubChem CID 159553085) has the molecular formula C34H47N5O7 and a molecular weight of 637.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(2-oxoimidazolidin-1-yl)pent-2-enoate;methane
PubChem CID159553085
Molecular FormulaC34H47N5O7
Molecular Weight637.78 g/mol
Exact Mass637.35
IUPAC Nameethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(2-oxoimidazolidin-1-yl)pent-2-enoate;methane
SMILESC.CCOC(=O)/C=C/[C@H](CN1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H43N5O7.CH4/c1-4-44-29(39)16-15-26(21-38-18-17-34-32(38)42)35-30(40)28(20-24-11-7-5-8-12-24)36-31(41)27(19-23(2)3)37-33(43)45-22-25-13-9-6-10-14-25;/h5-16,23,26-28H,4,17-22H2,1-3H3,(H,34,42)(H,35,40)(H,36,41)(H,37,43);1H4/b16-15+;/t26-,27+,28+;/m1./s1
InChIKeyMFQJKXXDUFTNTK-XDRRNIPUSA-N
XLogP3.32
TPSA155.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.78
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-oxoimidazolidin-1-yl)pent-2-enoate;methane 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 (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
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
(3S)-4-[[(2S)-1-[[(2S)-5-ethoxy-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 90869130
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-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pent-2-enoate
CID 10652266
(4S)-6-methyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hept-2-enoic acid
CID 139914099
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
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 (4S)-4-[[(2S)-2-[[(2S)-6-(methanesulfonamido)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 91542837
ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11377866
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 6478288

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-oxoimidazolidin-1-yl)pent-2-enoate;methane?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CCOC(=O)/C=C/[C@H](CN1CCNC1=O)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-oxoimidazolidin-1-yl)pent-2-enoate;methane?
The InChIKey is MFQJKXXDUFTNTK-XDRRNIPUSA-N. The full InChI is InChI=1S/C33H43N5O7.CH4/c1-4-44-29(39)16-15-26(21-38-18-17-34-32(38)42)35-30(40)28(20-24-11-7-5-8-12-24)36-31(41)27(19-23(2)3)37-33(43)45-22-25-13-9-6-10-14-25;/h5-16,23,26-28H,4,17-22H2,1-3H3,(H,34,42)(H,35,40)(H,36,41)(H,37,43);1H4/b16-15+;/t26-,27+,28+;/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-oxoimidazolidin-1-yl)pent-2-enoate;methane?
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 has a molecular weight of 637.78 g/mol, XLogP of 3.32, 16 rotatable bonds, 4 hydrogen bond donors, and 7 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-oxoimidazolidin-1-yl)pent-2-enoate;methane is sourced from PubChem (CID 159553085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).