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

C75H114N8O12 — CID 122444345

IUPACbenzyl 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
SMILESCCC(C)C(NC(=O)OCc1ccccc1)C(=O)NCCCCCCCCCCCCNC(=O)C(NC(=O)OCc1ccccc1)C(C)CC.CCC(C)C(NC(=O)OCc1ccccc1)C(=O)NCCCCCCCNC(=O)C(NC(=O)OCc1ccccc1)C(C)CC
InChIInChI=1S/C40H62N4O6.C35H52N4O6/c1-5-31(3)35(43-39(47)49-29-33-23-17-15-18-24-33)37(45)41-27-21-13-11-9-7-8-10-12-14-22-28-42-38(46)36(32(4)6-2)44-40(48)50-30-34-25-19-16-20-26-34;1-5-26(3)30(38-34(42)44-24-28-18-12-10-13-19-28)32(40)36-22-16-8-7-9-17-23-37-33(41)31(27(4)6-2)39-35(43)45-25-29-20-14-11-15-21-29/h15-20,23-26,31-32,35-36H,5-14,21-22,27-30H2,1-4H3,(H,41,45)(H,42,46)(H,43,47)(H,44,48);10-15,18-21,26-27,30-31H,5-9,16-17,22-25H2,1-4H3,(H,36,40)(H,37,41)(H,38,42)(H,39,43)
InChIKeyKGIWGHKYKDQAFS-UHFFFAOYSA-N
MW1319.78 g/mol
LogP13.65
Rot. Bonds45

About 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

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 (PubChem CID 122444345) has the molecular formula C75H114N8O12 and a molecular weight of 1319.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID122444345
Molecular FormulaC75H114N8O12
Molecular Weight1319.78 g/mol
Exact Mass1318.86
IUPAC Namebenzyl 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
SMILESCCC(C)C(NC(=O)OCc1ccccc1)C(=O)NCCCCCCCCCCCCNC(=O)C(NC(=O)OCc1ccccc1)C(C)CC.CCC(C)C(NC(=O)OCc1ccccc1)C(=O)NCCCCCCCNC(=O)C(NC(=O)OCc1ccccc1)C(C)CC
InChIInChI=1S/C40H62N4O6.C35H52N4O6/c1-5-31(3)35(43-39(47)49-29-33-23-17-15-18-24-33)37(45)41-27-21-13-11-9-7-8-10-12-14-22-28-42-38(46)36(32(4)6-2)44-40(48)50-30-34-25-19-16-20-26-34;1-5-26(3)30(38-34(42)44-24-28-18-12-10-13-19-28)32(40)36-22-16-8-7-9-17-23-37-33(41)31(27(4)6-2)39-35(43)45-25-29-20-14-11-15-21-29/h15-20,23-26,31-32,35-36H,5-14,21-22,27-30H2,1-4H3,(H,41,45)(H,42,46)(H,43,47)(H,44,48);10-15,18-21,26-27,30-31H,5-9,16-17,22-25H2,1-4H3,(H,36,40)(H,37,41)(H,38,42)(H,39,43)
InChIKeyKGIWGHKYKDQAFS-UHFFFAOYSA-N
XLogP13.65
TPSA269.72 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds45
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001319.78
LogP ≤ 513.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
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benzyl N-[(2S)-1-(4-hydroxybutylamino)-3-methyl-1-oxobutan-2-yl]carbamate
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CID 15384115
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benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
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CID 7611849
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate
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benzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 40607644
benzyl N-[(2S,3S)-1-[3-(benzimidazol-1-yl)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 55937819
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C(NC(=O)OCc1ccccc1)C(=O)NCCCCCCCCCCCCNC(=O)C(NC(=O)OCc1ccccc1)C(C)CC.CCC(C)C(NC(=O)OCc1ccccc1)C(=O)NCCCCCCCNC(=O)C(NC(=O)OCc1ccccc1)C(C)CC.
What is the InChIKey of 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?
The InChIKey is KGIWGHKYKDQAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62N4O6.C35H52N4O6/c1-5-31(3)35(43-39(47)49-29-33-23-17-15-18-24-33)37(45)41-27-21-13-11-9-7-8-10-12-14-22-28-42-38(46)36(32(4)6-2)44-40(48)50-30-34-25-19-16-20-26-34;1-5-26(3)30(38-34(42)44-24-28-18-12-10-13-19-28)32(40)36-22-16-8-7-9-17-23-37-33(41)31(27(4)6-2)39-35(43)45-25-29-20-14-11-15-21-29/h15-20,23-26,31-32,35-36H,5-14,21-22,27-30H2,1-4H3,(H,41,45)(H,42,46)(H,43,47)(H,44,48);10-15,18-21,26-27,30-31H,5-9,16-17,22-25H2,1-4H3,(H,36,40)(H,37,41)(H,38,42)(H,39,43).
What are the key properties of 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?
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 has a molecular weight of 1319.78 g/mol, XLogP of 13.65, 45 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122444345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).