benzyl 4-[[2-[[2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-(dihexadecylamino)-5-oxopentanoate

C68H122N6O10 — CID 177487963

IUPACbenzyl 4-[[2-[[2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-(dihexadecylamino)-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(CCC(=O)OCc1ccccc1)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(C)=O
InChIInChI=1S/C68H122N6O10/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-43-53-74(54-44-35-33-31-29-27-25-23-21-19-17-15-13-11-2)64(79)60(49-50-61(76)82-55-57-45-37-36-38-46-57)73-63(78)59(48-40-42-52-70-66(81)84-68(7,8)9)72-62(77)58(71-56(3)75)47-39-41-51-69-65(80)83-67(4,5)6/h36-38,45-46,58-60H,10-35,39-44,47-55H2,1-9H3,(H,69,80)(H,70,81)(H,71,75)(H,72,77)(H,73,78)
InChIKeyZWHYDDGBBFWMGG-UHFFFAOYSA-N
MW1183.76 g/mol
LogP15.17
Rot. Bonds51

About benzyl 4-[[2-[[2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-(dihexadecylamino)-5-oxopentanoate

benzyl 4-[[2-[[2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-(dihexadecylamino)-5-oxopentanoate (PubChem CID 177487963) has the molecular formula C68H122N6O10 and a molecular weight of 1183.76 g/mol. Its IUPAC name is benzyl 4-[[2-[[2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-(dihexadecylamino)-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl 4-[[2-[[2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-(dihexadecylamino)-5-oxopentanoate
PubChem CID177487963
Molecular FormulaC68H122N6O10
Molecular Weight1183.76 g/mol
Exact Mass1182.92
IUPAC Namebenzyl 4-[[2-[[2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-(dihexadecylamino)-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(CCC(=O)OCc1ccccc1)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(C)=O
InChIInChI=1S/C68H122N6O10/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-43-53-74(54-44-35-33-31-29-27-25-23-21-19-17-15-13-11-2)64(79)60(49-50-61(76)82-55-57-45-37-36-38-46-57)73-63(78)59(48-40-42-52-70-66(81)84-68(7,8)9)72-62(77)58(71-56(3)75)47-39-41-51-69-65(80)83-67(4,5)6/h36-38,45-46,58-60H,10-35,39-44,47-55H2,1-9H3,(H,69,80)(H,70,81)(H,71,75)(H,72,77)(H,73,78)
InChIKeyZWHYDDGBBFWMGG-UHFFFAOYSA-N
XLogP15.17
TPSA210.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds51
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001183.76
LogP ≤ 515.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl 4-[[2-[[2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-(dihexadecylamino)-5-oxopentanoate with MolForge

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Related Compounds

benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate
CID 4685091
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
1-O-benzyl 5-O-butyl 2-[[4-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoyl]amino]pentanedioate
CID 171419280
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
dibutyl 2-[[5-[(1-butoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)amino]-4-[[2-[2-[2-[[2-[[5-[[1-[2-[2-[2-[[5-[(5-butoxy-1,5-dioxo-1-phenylmethoxypentan-2-yl)amino]-1-[[1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]pentanedioate
CID 171419298
benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14752839
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
benzyl 3-[[1-[(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoate
CID 10482933
tert-butyl N-[4-[[(2S)-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 70492707
CID 59483326
CID 59483326
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]pentanedioate;sulfane
CID 165064031

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[2-[[2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-(dihexadecylamino)-5-oxopentanoate?
The IUPAC name of benzyl 4-[[2-[[2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-(dihexadecylamino)-5-oxopentanoate (CID 177487963) is benzyl 4-[[2-[[2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-(dihexadecylamino)-5-oxopentanoate.
What is the SMILES notation for benzyl 4-[[2-[[2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-(dihexadecylamino)-5-oxopentanoate?
The canonical SMILES for benzyl 4-[[2-[[2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-(dihexadecylamino)-5-oxopentanoate is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(CCC(=O)OCc1ccccc1)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(C)=O.
What is the InChIKey of benzyl 4-[[2-[[2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-(dihexadecylamino)-5-oxopentanoate?
The InChIKey is ZWHYDDGBBFWMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H122N6O10/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-43-53-74(54-44-35-33-31-29-27-25-23-21-19-17-15-13-11-2)64(79)60(49-50-61(76)82-55-57-45-37-36-38-46-57)73-63(78)59(48-40-42-52-70-66(81)84-68(7,8)9)72-62(77)58(71-56(3)75)47-39-41-51-69-65(80)83-67(4,5)6/h36-38,45-46,58-60H,10-35,39-44,47-55H2,1-9H3,(H,69,80)(H,70,81)(H,71,75)(H,72,77)(H,73,78).
What are the key properties of benzyl 4-[[2-[[2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-(dihexadecylamino)-5-oxopentanoate?
benzyl 4-[[2-[[2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-(dihexadecylamino)-5-oxopentanoate has a molecular weight of 1183.76 g/mol, XLogP of 15.17, 51 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[2-[[2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-(dihexadecylamino)-5-oxopentanoate is sourced from PubChem (CID 177487963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).