benzyl N-[5-amino-1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate

C76H103N13O11S — CID 54079205

IUPACbenzyl N-[5-amino-1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
SMILESCn1cnc2c1c(=O)n(CCCCCCCCCCCNC(=O)C(CCC(N)=O)NC(=O)OCc1ccccc1)c(=O)n2C.Cn1cnc2c1c(=O)n(CCCCCCCCCCCNC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)c(=O)n2C
InChIInChI=1S/C45H58N6O5S.C31H45N7O6/c1-44(2,3)56-42(54)48-37(32-57-45(34-24-16-13-17-25-34,35-26-18-14-19-27-35)36-28-20-15-21-29-36)40(52)46-30-22-11-9-7-6-8-10-12-23-31-51-41(53)38-39(47-33-49(38)4)50(5)43(51)55;1-36-22-34-27-26(36)29(41)38(31(43)37(27)2)20-14-9-7-5-3-4-6-8-13-19-33-28(40)24(17-18-25(32)39)35-30(42)44-21-23-15-11-10-12-16-23/h13-21,24-29,33,37H,6-12,22-23,30-32H2,1-5H3,(H,46,52)(H,48,54);10-12,15-16,22,24H,3-9,13-14,17-21H2,1-2H3,(H2,32,39)(H,33,40)(H,35,42)
InChIKeyMLWMIOANTSRTBZ-UHFFFAOYSA-N
MW1406.81 g/mol
LogP10.30
Rot. Bonds39

About benzyl N-[5-amino-1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate

benzyl N-[5-amino-1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate (PubChem CID 54079205) has the molecular formula C76H103N13O11S and a molecular weight of 1406.81 g/mol. Its IUPAC name is benzyl N-[5-amino-1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-amino-1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
PubChem CID54079205
Molecular FormulaC76H103N13O11S
Molecular Weight1406.81 g/mol
Exact Mass1405.76
IUPAC Namebenzyl N-[5-amino-1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
SMILESCn1cnc2c1c(=O)n(CCCCCCCCCCCNC(=O)C(CCC(N)=O)NC(=O)OCc1ccccc1)c(=O)n2C.Cn1cnc2c1c(=O)n(CCCCCCCCCCCNC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)c(=O)n2C
InChIInChI=1S/C45H58N6O5S.C31H45N7O6/c1-44(2,3)56-42(54)48-37(32-57-45(34-24-16-13-17-25-34,35-26-18-14-19-27-35)36-28-20-15-21-29-36)40(52)46-30-22-11-9-7-6-8-10-12-23-31-51-41(53)38-39(47-33-49(38)4)50(5)43(51)55;1-36-22-34-27-26(36)29(41)38(31(43)37(27)2)20-14-9-7-5-3-4-6-8-13-19-33-28(40)24(17-18-25(32)39)35-30(42)44-21-23-15-11-10-12-16-23/h13-21,24-29,33,37H,6-12,22-23,30-32H2,1-5H3,(H,46,52)(H,48,54);10-12,15-16,22,24H,3-9,13-14,17-21H2,1-2H3,(H2,32,39)(H,33,40)(H,35,42)
InChIKeyMLWMIOANTSRTBZ-UHFFFAOYSA-N
XLogP10.30
TPSA301.59 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds39
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001406.81
LogP ≤ 510.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze benzyl N-[5-amino-1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate with MolForge

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Related Compounds

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2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 99654103
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CID 170540587
ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-amino-1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[5-amino-1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate (CID 54079205) is benzyl N-[5-amino-1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[5-amino-1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[5-amino-1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate is Cn1cnc2c1c(=O)n(CCCCCCCCCCCNC(=O)C(CCC(N)=O)NC(=O)OCc1ccccc1)c(=O)n2C.Cn1cnc2c1c(=O)n(CCCCCCCCCCCNC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)c(=O)n2C.
What is the InChIKey of benzyl N-[5-amino-1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate?
The InChIKey is MLWMIOANTSRTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58N6O5S.C31H45N7O6/c1-44(2,3)56-42(54)48-37(32-57-45(34-24-16-13-17-25-34,35-26-18-14-19-27-35)36-28-20-15-21-29-36)40(52)46-30-22-11-9-7-6-8-10-12-23-31-51-41(53)38-39(47-33-49(38)4)50(5)43(51)55;1-36-22-34-27-26(36)29(41)38(31(43)37(27)2)20-14-9-7-5-3-4-6-8-13-19-33-28(40)24(17-18-25(32)39)35-30(42)44-21-23-15-11-10-12-16-23/h13-21,24-29,33,37H,6-12,22-23,30-32H2,1-5H3,(H,46,52)(H,48,54);10-12,15-16,22,24H,3-9,13-14,17-21H2,1-2H3,(H2,32,39)(H,33,40)(H,35,42).
What are the key properties of benzyl N-[5-amino-1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate?
benzyl N-[5-amino-1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate has a molecular weight of 1406.81 g/mol, XLogP of 10.30, 39 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-amino-1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 54079205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).