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

C29H40N6O7 — CID 6478313

IUPACethyl (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
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ncc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H40N6O7/c1-4-41-26(37)13-11-21(10-12-24(30)36)33-27(38)23(17-25-31-14-15-32-25)34-28(39)22(16-19(2)3)35-29(40)42-18-20-8-6-5-7-9-20/h5-9,11,13-15,19,21-23H,4,10,12,16-18H2,1-3H3,(H2,30,36)(H,31,32)(H,33,38)(H,34,39)(H,35,40)/b13-11+/t21-,22-,23-/m0/s1
InChIKeyRJKUUSNNGVHMST-BXQWANJWSA-N
MW584.67 g/mol
LogP1.65
Rot. Bonds17

About 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

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 (PubChem CID 6478313) has the molecular formula C29H40N6O7 and a molecular weight of 584.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID6478313
Molecular FormulaC29H40N6O7
Molecular Weight584.67 g/mol
Exact Mass584.30
IUPAC Nameethyl (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
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ncc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H40N6O7/c1-4-41-26(37)13-11-21(10-12-24(30)36)33-27(38)23(17-25-31-14-15-32-25)34-28(39)22(16-19(2)3)35-29(40)42-18-20-8-6-5-7-9-20/h5-9,11,13-15,19,21-23H,4,10,12,16-18H2,1-3H3,(H2,30,36)(H,31,32)(H,33,38)(H,34,39)(H,35,40)/b13-11+/t21-,22-,23-/m0/s1
InChIKeyRJKUUSNNGVHMST-BXQWANJWSA-N
XLogP1.65
TPSA194.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 51.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 6478282
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 6478288
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 10581057
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-(1H-imidazol-2-yl)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 45481906
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(2,5-dihydropyrrol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 6478174
ethyl (E)-7-amino-4-[[2-[[4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 22977005
benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,3-oxazol-4-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 6478199
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
ethyl (4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 91179181
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(E,3S)-6-amino-1-(1,2-oxazol-5-yl)-6-oxohex-1-en-3-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 100919283

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ncc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is RJKUUSNNGVHMST-BXQWANJWSA-N. The full InChI is InChI=1S/C29H40N6O7/c1-4-41-26(37)13-11-21(10-12-24(30)36)33-27(38)23(17-25-31-14-15-32-25)34-28(39)22(16-19(2)3)35-29(40)42-18-20-8-6-5-7-9-20/h5-9,11,13-15,19,21-23H,4,10,12,16-18H2,1-3H3,(H2,30,36)(H,31,32)(H,33,38)(H,34,39)(H,35,40)/b13-11+/t21-,22-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 584.67 g/mol, XLogP of 1.65, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6478313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).