ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate

C30H47N3O6 — CID 11203601

IUPACethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H47N3O6/c1-8-38-27(34)15-14-24(16-20(2)3)31-28(35)25(17-21(4)5)32-29(36)26(18-22(6)7)33-30(37)39-19-23-12-10-9-11-13-23/h9-15,20-22,24-26H,8,16-19H2,1-7H3,(H,31,35)(H,32,36)(H,33,37)/b15-14+/t24-,25+,26+/m1/s1
InChIKeyAPNSQIQECQEJJX-DJYRPUISSA-N
MW545.72 g/mol
LogP4.51
Rot. Bonds16

About ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate

ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate (PubChem CID 11203601) has the molecular formula C30H47N3O6 and a molecular weight of 545.72 g/mol. Its IUPAC name is ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate
PubChem CID11203601
Molecular FormulaC30H47N3O6
Molecular Weight545.72 g/mol
Exact Mass545.35
IUPAC Nameethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H47N3O6/c1-8-38-27(34)15-14-24(16-20(2)3)31-28(35)25(17-21(4)5)32-29(36)26(18-22(6)7)33-30(37)39-19-23-12-10-9-11-13-23/h9-15,20-22,24-26H,8,16-19H2,1-7H3,(H,31,35)(H,32,36)(H,33,37)/b15-14+/t24-,25+,26+/m1/s1
InChIKeyAPNSQIQECQEJJX-DJYRPUISSA-N
XLogP4.51
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.72
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

MG-132
CID 462382
Mdl-28170
CID 72430
Calpeptin
CID 73364
Mdl 201053
CID 122019
Benzyloxycarbonyl-valyl-alanyl-aspartyl-fluoromethane
CID 5497171
AK 295
CID 183798
Benzyloxycarbonyl-valyl-alanyl-aspartic acid
CID 9845918
MG-115
CID 9868928
MG-262
CID 490002
Z-Ile-Glu(OtBu)-Ala-Leu-aldehyde
CID 9960660
aza-peptide Michael acceptor, 7b
CID 11353411
aza-peptide Michael acceptor, 5i
CID 11444450

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate?
The IUPAC name of ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate (CID 11203601) is ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate?
The canonical SMILES for ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate is CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate?
The InChIKey is APNSQIQECQEJJX-DJYRPUISSA-N. The full InChI is InChI=1S/C30H47N3O6/c1-8-38-27(34)15-14-24(16-20(2)3)31-28(35)25(17-21(4)5)32-29(36)26(18-22(6)7)33-30(37)39-19-23-12-10-9-11-13-23/h9-15,20-22,24-26H,8,16-19H2,1-7H3,(H,31,35)(H,32,36)(H,33,37)/b15-14+/t24-,25+,26+/m1/s1.
What are the key properties of ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate?
ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate has a molecular weight of 545.72 g/mol, XLogP of 4.51, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate is sourced from PubChem (CID 11203601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).