[4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate

C48H64N12O8 — CID 157245834

IUPAC[4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate
SMILESCc1nc(N)c2[nH]c(=O)n(Cc3ccc(-c4ccn(CCN(C(=O)OCc5ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCN)C(C)C)cc5)C5CCC5)n4)cc3)c2n1
InChIInChI=1S/C48H64N12O8/c1-30(2)38(27-37(61)18-24-67-25-19-49)45(63)55-40(8-5-20-52-46(51)64)41(62)26-32-9-11-34(12-10-32)29-68-48(66)59(36-6-4-7-36)23-22-58-21-17-39(57-58)35-15-13-33(14-16-35)28-60-44-42(56-47(60)65)43(50)53-31(3)54-44/h9-17,21,30,36,38,40H,4-8,18-20,22-29,49H2,1-3H3,(H,55,63)(H,56,65)(H2,50,53,54)(H3,51,52,64)/t38-,40-/m0/s1
InChIKeyAVTFOGJJAMEAEF-HHDOLNPSSA-N
MW937.12 g/mol
LogP3.76
Rot. Bonds26

About [4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate

[4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate (PubChem CID 157245834) has the molecular formula C48H64N12O8 and a molecular weight of 937.12 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate.

Molecular Properties

Compound Name[4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate
PubChem CID157245834
Molecular FormulaC48H64N12O8
Molecular Weight937.12 g/mol
Exact Mass936.50
IUPAC Name[4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate
SMILESCc1nc(N)c2[nH]c(=O)n(Cc3ccc(-c4ccn(CCN(C(=O)OCc5ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCN)C(C)C)cc5)C5CCC5)n4)cc3)c2n1
InChIInChI=1S/C48H64N12O8/c1-30(2)38(27-37(61)18-24-67-25-19-49)45(63)55-40(8-5-20-52-46(51)64)41(62)26-32-9-11-34(12-10-32)29-68-48(66)59(36-6-4-7-36)23-22-58-21-17-39(57-58)35-15-13-33(14-16-35)28-60-44-42(56-47(60)65)43(50)53-31(3)54-44/h9-17,21,30,36,38,40H,4-8,18-20,22-29,49H2,1-3H3,(H,55,63)(H,56,65)(H2,50,53,54)(H3,51,52,64)/t38-,40-/m0/s1
InChIKeyAVTFOGJJAMEAEF-HHDOLNPSSA-N
XLogP3.76
TPSA290.56 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.12
LogP ≤ 53.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate with MolForge

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Related Compounds

tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
CID 142504202
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]carbamate
CID 169818273
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(1S)-1-(4-fluorophenyl)-1-[2-[2-[[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]ethylamino]pyrimidin-5-yl]ethyl]carbamate
CID 169834144
1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
CID 57891216
[4-[[(2S)-2-[[2-[[3-(4-amino-2-methylbutan-2-yl)oxy-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[3-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate
CID 137510993
benzyl N-[1-[methyl-[(1S)-1-[6-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]ethyl]carbamoyl]-2,3-dihydroinden-1-yl]carbamate
CID 140311360
benzyl N-[1-[methyl-[(1S)-1-[6-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]ethyl]carbamoyl]-3,4-dihydro-2H-naphthalen-1-yl]carbamate
CID 140311437
benzyl 3-[[(1S)-1-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]ethyl]-methylcarbamoyl]-3-phenylpyrrolidine-1-carboxylate;hydrochloride
CID 140311489
benzyl 3-[[(1S)-1-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]ethyl]-methylcarbamoyl]-3-phenylazetidine-1-carboxylate
CID 140311561
benzyl N-[1-[methyl-[(1S)-1-[6-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]propyl]carbamoyl]-3,4-dihydro-2H-naphthalen-1-yl]carbamate
CID 140311592
benzyl 3-[methyl-[(1S)-1-[6-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]ethyl]carbamoyl]-3-phenylpyrrolidine-1-carboxylate
CID 140311664
benzyl N-[1-[methyl-[(1S)-1-[6-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]propyl]carbamoyl]-2,3-dihydroinden-1-yl]carbamate
CID 140311719

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate?
The IUPAC name of [4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate (CID 157245834) is [4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate.
What is the SMILES notation for [4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate?
The canonical SMILES for [4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate is Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(-c4ccn(CCN(C(=O)OCc5ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCN)C(C)C)cc5)C5CCC5)n4)cc3)c2n1.
What is the InChIKey of [4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate?
The InChIKey is AVTFOGJJAMEAEF-HHDOLNPSSA-N. The full InChI is InChI=1S/C48H64N12O8/c1-30(2)38(27-37(61)18-24-67-25-19-49)45(63)55-40(8-5-20-52-46(51)64)41(62)26-32-9-11-34(12-10-32)29-68-48(66)59(36-6-4-7-36)23-22-58-21-17-39(57-58)35-15-13-33(14-16-35)28-60-44-42(56-47(60)65)43(50)53-31(3)54-44/h9-17,21,30,36,38,40H,4-8,18-20,22-29,49H2,1-3H3,(H,55,63)(H,56,65)(H2,50,53,54)(H3,51,52,64)/t38-,40-/m0/s1.
What are the key properties of [4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate?
[4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate has a molecular weight of 937.12 g/mol, XLogP of 3.76, 26 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[3-[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate is sourced from PubChem (CID 157245834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).