4-[2-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-3-thiophen-2-yl-propionylamino]-6-carbamoyl-hex-2-enoic acid, ethyl ester

C30H40N4O7S — CID 6478315

IUPACethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CS1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChIInChI=1S/C30H40N4O7S/c1-4-40-27(36)15-13-22(12-14-26(31)35)32-28(37)25(18-23-11-8-16-42-23)33-29(38)24(17-20(2)3)34-30(39)41-19-21-9-6-5-7-10-21/h5-11,13,15-16,20,22,24-25H,4,12,14,17-19H2,1-3H3,(H2,31,35)(H,32,37)(H,33,38)(H,34,39)/b15-13+/t22-,24-,25-/m0/s1
InChIKeyDVBGBXXFPYXTFE-DEUOMTTOSA-N
MW600.70 g/mol
LogP3.30
Rot. Bonds19

About 4-[2-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-3-thiophen-2-yl-propionylamino]-6-carbamoyl-hex-2-enoic acid, ethyl ester

4-[2-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-3-thiophen-2-yl-propionylamino]-6-carbamoyl-hex-2-enoic acid, ethyl ester (PubChem CID 6478315) has the molecular formula C30H40N4O7S and a molecular weight of 600.70 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Name4-[2-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-3-thiophen-2-yl-propionylamino]-6-carbamoyl-hex-2-enoic acid, ethyl ester
PubChem CID6478315
Molecular FormulaC30H40N4O7S
Molecular Weight600.70 g/mol
Exact Mass600.26
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CS1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChIInChI=1S/C30H40N4O7S/c1-4-40-27(36)15-13-22(12-14-26(31)35)32-28(37)25(18-23-11-8-16-42-23)33-29(38)24(17-20(2)3)34-30(39)41-19-21-9-6-5-7-10-21/h5-11,13,15-16,20,22,24-25H,4,12,14,17-19H2,1-3H3,(H2,31,35)(H,32,37)(H,33,38)(H,34,39)/b15-13+/t22-,24-,25-/m0/s1
InChIKeyDVBGBXXFPYXTFE-DEUOMTTOSA-N
XLogP3.30
TPSA194.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms42
Complexity923

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.70
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-Benzyloxycarbonylamino-3-methylsulfanyl-propionylamino)-3-phenyl-propionylamino]-6-carbamoyl-hex-2-enoic acid, ethyl ester
CID 6478270
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-2-(benzyloxycarbonylamino)-3-phenylsulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-7-oxo-hept-2-enoate
CID 6478275
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-2-(benzyloxycarbonylamino)-3-benzylsulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-7-oxo-hept-2-enoate
CID 6478276
4-[2-(Cyclohexylamino)-2-oxo-1-[(1-oxo-2-thiophen-2-ylethyl)-(phenylmethyl)amino]ethyl]benzoic acid methyl ester
CID 3191162
3-[3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-2-oxo-4-phenyl-butylsulfanyl]-propionic acid ethyl ester
CID 11103527
{(1R,2R)-1-[(R)-2-(5-Bromo-thiophen-2-yl)-1-hydroxycarbamoyl-ethylcarbamoyl]-2-methyl-butyl}-carbamic acid benzyl ester
CID 44318638
3-((S)-2-Benzyloxycarbonylamino-3-thiophen-2-yl-propionylamino)-5-fluoro-4-oxo-pentanoic acid
CID 44458904
ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 46834545
ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 46891072
Cbz-Phe(thien-2-yl)(thien-2-yl)-Lys-NH2
CID 71612695
lithium [[(2S)-4-methyl-1-oxo-1-(2-thiophen-2-ylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate
CID 118731680
dilithium;(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]-3-thiophen-2-ylpropanoate
CID 118731690

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-3-thiophen-2-yl-propionylamino]-6-carbamoyl-hex-2-enoic acid, ethyl ester?
The IUPAC name of 4-[2-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-3-thiophen-2-yl-propionylamino]-6-carbamoyl-hex-2-enoic acid, ethyl ester (CID 6478315) is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for 4-[2-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-3-thiophen-2-yl-propionylamino]-6-carbamoyl-hex-2-enoic acid, ethyl ester?
The canonical SMILES for 4-[2-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-3-thiophen-2-yl-propionylamino]-6-carbamoyl-hex-2-enoic acid, ethyl ester is CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CS1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2.
What is the InChIKey of 4-[2-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-3-thiophen-2-yl-propionylamino]-6-carbamoyl-hex-2-enoic acid, ethyl ester?
The InChIKey is DVBGBXXFPYXTFE-DEUOMTTOSA-N. The full InChI is InChI=1S/C30H40N4O7S/c1-4-40-27(36)15-13-22(12-14-26(31)35)32-28(37)25(18-23-11-8-16-42-23)33-29(38)24(17-20(2)3)34-30(39)41-19-21-9-6-5-7-10-21/h5-11,13,15-16,20,22,24-25H,4,12,14,17-19H2,1-3H3,(H2,31,35)(H,32,37)(H,33,38)(H,34,39)/b15-13+/t22-,24-,25-/m0/s1.
What are the key properties of 4-[2-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-3-thiophen-2-yl-propionylamino]-6-carbamoyl-hex-2-enoic acid, ethyl ester?
4-[2-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-3-thiophen-2-yl-propionylamino]-6-carbamoyl-hex-2-enoic acid, ethyl ester has a molecular weight of 600.70 g/mol, XLogP of 3.30, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-3-thiophen-2-yl-propionylamino]-6-carbamoyl-hex-2-enoic acid, ethyl ester is sourced from PubChem (CID 6478315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).