ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate

C34H54N4O7 — CID 45269016

IUPACethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]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)CCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C34H54N4O7/c1-8-44-33(42)29(21-25(6)7)38-32(41)28(20-24(4)5)37-31(40)27(19-23(2)3)36-30(39)17-13-10-14-18-35-34(43)45-22-26-15-11-9-12-16-26/h8-9,11-12,15-16,23-25,27-29H,1,10,13-14,17-22H2,2-7H3,(H,35,43)(H,36,39)(H,37,40)(H,38,41)/t27-,28-,29-/m0/s1
InChIKeyIGKXBZICPMPKPG-AWCRTANDSA-N
MW630.83 g/mol
LogP4.75
Rot. Bonds21

About ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate

ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate (PubChem CID 45269016) has the molecular formula C34H54N4O7 and a molecular weight of 630.83 g/mol. Its IUPAC name is ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate.

Molecular Properties

Compound Nameethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
PubChem CID45269016
Molecular FormulaC34H54N4O7
Molecular Weight630.83 g/mol
Exact Mass630.40
IUPAC Nameethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]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)CCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C34H54N4O7/c1-8-44-33(42)29(21-25(6)7)38-32(41)28(20-24(4)5)37-31(40)27(19-23(2)3)36-30(39)17-13-10-14-18-35-34(43)45-22-26-15-11-9-12-16-26/h8-9,11-12,15-16,23-25,27-29H,1,10,13-14,17-22H2,2-7H3,(H,35,43)(H,36,39)(H,37,40)(H,38,41)/t27-,28-,29-/m0/s1
InChIKeyIGKXBZICPMPKPG-AWCRTANDSA-N
XLogP4.75
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.83
LogP ≤ 54.75
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-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate?
The IUPAC name of ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate (CID 45269016) is ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate.
What is the SMILES notation for ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate?
The canonical SMILES for ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]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)CCCCCNC(=O)OCc1ccccc1.
What is the InChIKey of ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate?
The InChIKey is IGKXBZICPMPKPG-AWCRTANDSA-N. The full InChI is InChI=1S/C34H54N4O7/c1-8-44-33(42)29(21-25(6)7)38-32(41)28(20-24(4)5)37-31(40)27(19-23(2)3)36-30(39)17-13-10-14-18-35-34(43)45-22-26-15-11-9-12-16-26/h8-9,11-12,15-16,23-25,27-29H,1,10,13-14,17-22H2,2-7H3,(H,35,43)(H,36,39)(H,37,40)(H,38,41)/t27-,28-,29-/m0/s1.
What are the key properties of ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate?
ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate has a molecular weight of 630.83 g/mol, XLogP of 4.75, 21 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-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate is sourced from PubChem (CID 45269016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).