benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate

C33H48N4O6 — CID 71491088

IUPACbenzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCCCCNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C33H48N4O6/c1-24(2)28(36-32(40)42-22-26-16-10-8-11-17-26)30(38)34-20-14-6-5-7-15-21-35-31(39)29(25(3)4)37-33(41)43-23-27-18-12-9-13-19-27/h8-13,16-19,24-25,28-29H,5-7,14-15,20-23H2,1-4H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/t28-,29-/m0/s1
InChIKeyIVNOBJNZEQBBJW-VMPREFPWSA-N
MW596.77 g/mol
LogP5.07
Rot. Bonds18

About benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate (PubChem CID 71491088) has the molecular formula C33H48N4O6 and a molecular weight of 596.77 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
PubChem CID71491088
Molecular FormulaC33H48N4O6
Molecular Weight596.77 g/mol
Exact Mass596.36
IUPAC Namebenzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCCCCNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C33H48N4O6/c1-24(2)28(36-32(40)42-22-26-16-10-8-11-17-26)30(38)34-20-14-6-5-7-15-21-35-31(39)29(25(3)4)37-33(41)43-23-27-18-12-9-13-19-27/h8-13,16-19,24-25,28-29H,5-7,14-15,20-23H2,1-4H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/t28-,29-/m0/s1
InChIKeyIVNOBJNZEQBBJW-VMPREFPWSA-N
XLogP5.07
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-1-(4-hydroxybutylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 10687296
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
benzyl N-[(2S)-1-(3-cyclohexyloxypropylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 31719486
benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 7005168
benzyl N-[(2S)-3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]carbamate
CID 167089233
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate (CID 71491088) is benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCCCCNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate?
The InChIKey is IVNOBJNZEQBBJW-VMPREFPWSA-N. The full InChI is InChI=1S/C33H48N4O6/c1-24(2)28(36-32(40)42-22-26-16-10-8-11-17-26)30(38)34-20-14-6-5-7-15-21-35-31(39)29(25(3)4)37-33(41)43-23-27-18-12-9-13-19-27/h8-13,16-19,24-25,28-29H,5-7,14-15,20-23H2,1-4H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/t28-,29-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate has a molecular weight of 596.77 g/mol, XLogP of 5.07, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71491088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).