ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate

C36H58N4O7 — CID 45267266

IUPACethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
SMILESC=COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CCCCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C36H58N4O7/c1-8-46-35(44)31(23-27(6)7)40-34(43)30(22-26(4)5)39-33(42)29(21-25(2)3)38-32(41)19-15-10-9-11-16-20-37-36(45)47-24-28-17-13-12-14-18-28/h8,12-14,17-18,25-27,29-31H,1,9-11,15-16,19-24H2,2-7H3,(H,37,45)(H,38,41)(H,39,42)(H,40,43)/t29-,30-,31-/m0/s1
InChIKeyIYJRHJSRTSSFHZ-CHQNGUEUSA-N
MW658.88 g/mol
LogP5.53
Rot. Bonds23

About ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate

ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate (PubChem CID 45267266) has the molecular formula C36H58N4O7 and a molecular weight of 658.88 g/mol. Its IUPAC name is ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate.

Molecular Properties

Compound Nameethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
PubChem CID45267266
Molecular FormulaC36H58N4O7
Molecular Weight658.88 g/mol
Exact Mass658.43
IUPAC Nameethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
SMILESC=COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CCCCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C36H58N4O7/c1-8-46-35(44)31(23-27(6)7)40-34(43)30(22-26(4)5)39-33(42)29(21-25(2)3)38-32(41)19-15-10-9-11-16-20-37-36(45)47-24-28-17-13-12-14-18-28/h8,12-14,17-18,25-27,29-31H,1,9-11,15-16,19-24H2,2-7H3,(H,37,45)(H,38,41)(H,39,42)(H,40,43)/t29-,30-,31-/m0/s1
InChIKeyIYJRHJSRTSSFHZ-CHQNGUEUSA-N
XLogP5.53
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.88
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate?
The IUPAC name of ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate (CID 45267266) is ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate.
What is the SMILES notation for ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate?
The canonical SMILES for ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate is C=COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CCCCCCCNC(=O)OCc1ccccc1.
What is the InChIKey of ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate?
The InChIKey is IYJRHJSRTSSFHZ-CHQNGUEUSA-N. The full InChI is InChI=1S/C36H58N4O7/c1-8-46-35(44)31(23-27(6)7)40-34(43)30(22-26(4)5)39-33(42)29(21-25(2)3)38-32(41)19-15-10-9-11-16-20-37-36(45)47-24-28-17-13-12-14-18-28/h8,12-14,17-18,25-27,29-31H,1,9-11,15-16,19-24H2,2-7H3,(H,37,45)(H,38,41)(H,39,42)(H,40,43)/t29-,30-,31-/m0/s1.
What are the key properties of ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate?
ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate has a molecular weight of 658.88 g/mol, XLogP of 5.53, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate is sourced from PubChem (CID 45267266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).