benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylpropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxopropan-2-yl]carbamate;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]pyrrolidine-2-carboxamide

C87H126N18O13 — CID 54327593

IUPACbenzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylpropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxopropan-2-yl]carbamate;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]pyrrolidine-2-carboxamide
SMILESCC(NC(=O)OCc1ccccc1)C(=O)NCCCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1cnc2c1c(=O)n(CCCCCCCCCCCNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)c(=O)n2C.Cn1cnc2c1c(=O)n(CCCCCCCCCCCNC(=O)C1CCCN1)c(=O)n2C
InChIInChI=1S/C35H46N6O5.C29H42N6O5.C23H38N6O3/c1-39-26-37-31-30(39)33(43)41(35(45)40(31)2)23-17-9-7-5-3-4-6-8-16-22-36-32(42)29(24-27-18-12-10-13-19-27)38-34(44)46-25-28-20-14-11-15-21-28;1-22(32-28(38)40-20-23-16-12-11-13-17-23)26(36)30-18-14-9-7-5-4-6-8-10-15-19-35-27(37)24-25(31-21-33(24)2)34(3)29(35)39;1-27-17-26-20-19(27)22(31)29(23(32)28(20)2)16-11-9-7-5-3-4-6-8-10-14-25-21(30)18-13-12-15-24-18/h10-15,18-21,26,29H,3-9,16-17,22-25H2,1-2H3,(H,36,42)(H,38,44);11-13,16-17,21-22H,4-10,14-15,18-20H2,1-3H3,(H,30,36)(H,32,38);17-18,24H,3-16H2,1-2H3,(H,25,30)
InChIKeySWBGFMIROAJPSR-UHFFFAOYSA-N
MW1632.08 g/mol
LogP9.79
Rot. Bonds47

About benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylpropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxopropan-2-yl]carbamate;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]pyrrolidine-2-carboxamide

benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylpropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxopropan-2-yl]carbamate;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]pyrrolidine-2-carboxamide (PubChem CID 54327593) has the molecular formula C87H126N18O13 and a molecular weight of 1632.08 g/mol. Its IUPAC name is benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylpropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxopropan-2-yl]carbamate;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Namebenzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylpropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxopropan-2-yl]carbamate;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]pyrrolidine-2-carboxamide
PubChem CID54327593
Molecular FormulaC87H126N18O13
Molecular Weight1632.08 g/mol
Exact Mass1630.98
IUPAC Namebenzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylpropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxopropan-2-yl]carbamate;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]pyrrolidine-2-carboxamide
SMILESCC(NC(=O)OCc1ccccc1)C(=O)NCCCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1cnc2c1c(=O)n(CCCCCCCCCCCNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)c(=O)n2C.Cn1cnc2c1c(=O)n(CCCCCCCCCCCNC(=O)C1CCCN1)c(=O)n2C
InChIInChI=1S/C35H46N6O5.C29H42N6O5.C23H38N6O3/c1-39-26-37-31-30(39)33(43)41(35(45)40(31)2)23-17-9-7-5-3-4-6-8-16-22-36-32(42)29(24-27-18-12-10-13-19-27)38-34(44)46-25-28-20-14-11-15-21-28;1-22(32-28(38)40-20-23-16-12-11-13-17-23)26(36)30-18-14-9-7-5-4-6-8-10-15-19-35-27(37)24-25(31-21-33(24)2)34(3)29(35)39;1-27-17-26-20-19(27)22(31)29(23(32)28(20)2)16-11-9-7-5-3-4-6-8-10-14-25-21(30)18-13-12-15-24-18/h10-15,18-21,26,29H,3-9,16-17,22-25H2,1-2H3,(H,36,42)(H,38,44);11-13,16-17,21-22H,4-10,14-15,18-20H2,1-3H3,(H,30,36)(H,32,38);17-18,24H,3-16H2,1-2H3,(H,25,30)
InChIKeySWBGFMIROAJPSR-UHFFFAOYSA-N
XLogP9.79
TPSA361.45 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds47
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001632.08
LogP ≤ 59.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylpropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxopropan-2-yl]carbamate;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

methyl (2S)-3-[[3-[[3-ethyl-2,6-dioxo-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purin-7-yl]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 172458895
benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-3-methyl-1-oxobutan-2-yl]carbamate;[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyundecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 53777979
benzyl 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxypentanoate;butyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate;N-(3,3-difluorobutyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;methyl 2-(2,6-dioxo-1,3-dipropylpurin-7-yl)acetate
CID 158120893
1,3-dimethyl-7-[(1S)-1-phenylmethoxyprop-2-enyl]purine-2,6-dione
CID 139050774
methyl (2S)-2-[6-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(benzyloxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]hexanoylamino]-5-guanidino-pentanoate
CID 135427046
methyl (2S)-2-[3-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(benzyloxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]propanoylamino]-5-guanidino-pentanoate
CID 135515350
methyl (2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(benzyloxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-guanidino-pentanoate
CID 135531417
methyl (2S)-2-[6-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(benzyloxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-5-guanidino-pentanoate
CID 135531421
benzyl N-[5-amino-1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1,5-dioxopentan-2-yl]carbamate
CID 53638107
benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 53706112
benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 53757623
benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53777980

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylpropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxopropan-2-yl]carbamate;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]pyrrolidine-2-carboxamide?
The IUPAC name of benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylpropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxopropan-2-yl]carbamate;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]pyrrolidine-2-carboxamide (CID 54327593) is benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylpropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxopropan-2-yl]carbamate;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylpropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxopropan-2-yl]carbamate;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]pyrrolidine-2-carboxamide?
The canonical SMILES for benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylpropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxopropan-2-yl]carbamate;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]pyrrolidine-2-carboxamide is CC(NC(=O)OCc1ccccc1)C(=O)NCCCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1cnc2c1c(=O)n(CCCCCCCCCCCNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)c(=O)n2C.Cn1cnc2c1c(=O)n(CCCCCCCCCCCNC(=O)C1CCCN1)c(=O)n2C.
What is the InChIKey of benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylpropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxopropan-2-yl]carbamate;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]pyrrolidine-2-carboxamide?
The InChIKey is SWBGFMIROAJPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O5.C29H42N6O5.C23H38N6O3/c1-39-26-37-31-30(39)33(43)41(35(45)40(31)2)23-17-9-7-5-3-4-6-8-16-22-36-32(42)29(24-27-18-12-10-13-19-27)38-34(44)46-25-28-20-14-11-15-21-28;1-22(32-28(38)40-20-23-16-12-11-13-17-23)26(36)30-18-14-9-7-5-4-6-8-10-15-19-35-27(37)24-25(31-21-33(24)2)34(3)29(35)39;1-27-17-26-20-19(27)22(31)29(23(32)28(20)2)16-11-9-7-5-3-4-6-8-10-14-25-21(30)18-13-12-15-24-18/h10-15,18-21,26,29H,3-9,16-17,22-25H2,1-2H3,(H,36,42)(H,38,44);11-13,16-17,21-22H,4-10,14-15,18-20H2,1-3H3,(H,30,36)(H,32,38);17-18,24H,3-16H2,1-2H3,(H,25,30).
What are the key properties of benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylpropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxopropan-2-yl]carbamate;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]pyrrolidine-2-carboxamide?
benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylpropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxopropan-2-yl]carbamate;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]pyrrolidine-2-carboxamide has a molecular weight of 1632.08 g/mol, XLogP of 9.79, 47 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylpropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxopropan-2-yl]carbamate;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 54327593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).