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

C32H50N4O7 — CID 45269864

IUPACethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[4-(phenylmethoxycarbonylamino)butanoylamino]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)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C32H50N4O7/c1-8-42-31(40)27(19-23(6)7)36-30(39)26(18-22(4)5)35-29(38)25(17-21(2)3)34-28(37)15-12-16-33-32(41)43-20-24-13-10-9-11-14-24/h8-11,13-14,21-23,25-27H,1,12,15-20H2,2-7H3,(H,33,41)(H,34,37)(H,35,38)(H,36,39)/t25-,26-,27-/m0/s1
InChIKeyUWWOBRJYAWTOIA-QKDODKLFSA-N
MW602.77 g/mol
LogP3.97
Rot. Bonds19

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

ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate (PubChem CID 45269864) has the molecular formula C32H50N4O7 and a molecular weight of 602.77 g/mol. Its IUPAC name is ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate.

Molecular Properties

Compound Nameethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
PubChem CID45269864
Molecular FormulaC32H50N4O7
Molecular Weight602.77 g/mol
Exact Mass602.37
IUPAC Nameethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[4-(phenylmethoxycarbonylamino)butanoylamino]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)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C32H50N4O7/c1-8-42-31(40)27(19-23(6)7)36-30(39)26(18-22(4)5)35-29(38)25(17-21(2)3)34-28(37)15-12-16-33-32(41)43-20-24-13-10-9-11-14-24/h8-11,13-14,21-23,25-27H,1,12,15-20H2,2-7H3,(H,33,41)(H,34,37)(H,35,38)(H,36,39)/t25-,26-,27-/m0/s1
InChIKeyUWWOBRJYAWTOIA-QKDODKLFSA-N
XLogP3.97
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.77
LogP ≤ 53.97
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-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate?
The IUPAC name of ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate (CID 45269864) is ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate.
What is the SMILES notation for ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate?
The canonical SMILES for ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[4-(phenylmethoxycarbonylamino)butanoylamino]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)CCCNC(=O)OCc1ccccc1.
What is the InChIKey of ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate?
The InChIKey is UWWOBRJYAWTOIA-QKDODKLFSA-N. The full InChI is InChI=1S/C32H50N4O7/c1-8-42-31(40)27(19-23(6)7)36-30(39)26(18-22(4)5)35-29(38)25(17-21(2)3)34-28(37)15-12-16-33-32(41)43-20-24-13-10-9-11-14-24/h8-11,13-14,21-23,25-27H,1,12,15-20H2,2-7H3,(H,33,41)(H,34,37)(H,35,38)(H,36,39)/t25-,26-,27-/m0/s1.
What are the key properties of ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate?
ethenyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate has a molecular weight of 602.77 g/mol, XLogP of 3.97, 19 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-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoate is sourced from PubChem (CID 45269864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).