tert-butyl N-[(1R,2S)-2-[[8-carbamoyl-7-[3-methoxy-5-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]anilino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]carbamate

C41H56N8O10 — CID 138695805

IUPACtert-butyl N-[(1R,2S)-2-[[8-carbamoyl-7-[3-methoxy-5-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]anilino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]carbamate
SMILESCOc1cc(Nc2nc(N[C@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)n3ccnc3c2C(N)=O)cc(OCCOCCOCCOCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C41H56N8O10/c1-41(2,3)59-40(52)47-33-13-9-8-12-32(33)46-38-48-36(34(35(42)50)37-43-14-16-49(37)38)45-29-24-30(53-4)26-31(25-29)57-23-22-56-21-20-55-19-18-54-17-15-44-39(51)58-27-28-10-6-5-7-11-28/h5-7,10-11,14,16,24-26,32-33,45H,8-9,12-13,15,17-23,27H2,1-4H3,(H2,42,50)(H,44,51)(H,46,48)(H,47,52)/t32-,33+/m0/s1
InChIKeyTZRSVIUVZMBNTO-JHOUSYSJSA-N
MW820.94 g/mol
LogP5.18
Rot. Bonds22

About tert-butyl N-[(1R,2S)-2-[[8-carbamoyl-7-[3-methoxy-5-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]anilino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]carbamate

tert-butyl N-[(1R,2S)-2-[[8-carbamoyl-7-[3-methoxy-5-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]anilino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]carbamate (PubChem CID 138695805) has the molecular formula C41H56N8O10 and a molecular weight of 820.94 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[[8-carbamoyl-7-[3-methoxy-5-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]anilino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-[[8-carbamoyl-7-[3-methoxy-5-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]anilino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]carbamate
PubChem CID138695805
Molecular FormulaC41H56N8O10
Molecular Weight820.94 g/mol
Exact Mass820.41
IUPAC Nametert-butyl N-[(1R,2S)-2-[[8-carbamoyl-7-[3-methoxy-5-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]anilino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]carbamate
SMILESCOc1cc(Nc2nc(N[C@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)n3ccnc3c2C(N)=O)cc(OCCOCCOCCOCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C41H56N8O10/c1-41(2,3)59-40(52)47-33-13-9-8-12-32(33)46-38-48-36(34(35(42)50)37-43-14-16-49(37)38)45-29-24-30(53-4)26-31(25-29)57-23-22-56-21-20-55-19-18-54-17-15-44-39(51)58-27-28-10-6-5-7-11-28/h5-7,10-11,14,16,24-26,32-33,45H,8-9,12-13,15,17-23,27H2,1-4H3,(H2,42,50)(H,44,51)(H,46,48)(H,47,52)/t32-,33+/m0/s1
InChIKeyTZRSVIUVZMBNTO-JHOUSYSJSA-N
XLogP5.18
TPSA220.15 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.94
LogP ≤ 55.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R,2S)-2-[[8-carbamoyl-7-[3-methoxy-5-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]anilino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]carbamate with MolForge

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Related Compounds

2-[2-[2-[2-[3-[[8-carbamoyl-5-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-c]pyrimidin-7-yl]amino]-5-methylphenoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 159412740
5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[3-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide
CID 159833170
5-(2-aminoethylamino)-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide
CID 25138153
5-[(1-tert-butylpiperidin-3-yl)methylamino]-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidine-8-carboxamide
CID 71014860
5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethylanilino)imidazo[1,2-c]pyrimidine-8-carboxamide
CID 44589051
benzyl N-[2-[2-[2-[2-[2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563874
5-[[(2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
CID 44565681
5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[4-[2-[2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide
CID 170093933
benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
CID 68827567
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
tert-butyl 2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetate
CID 11325667
benzyl N-[2-fluoro-3-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]butyl]carbamate
CID 138695393

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[[8-carbamoyl-7-[3-methoxy-5-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]anilino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-[[8-carbamoyl-7-[3-methoxy-5-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]anilino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]carbamate (CID 138695805) is tert-butyl N-[(1R,2S)-2-[[8-carbamoyl-7-[3-methoxy-5-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]anilino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[[8-carbamoyl-7-[3-methoxy-5-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]anilino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-[[8-carbamoyl-7-[3-methoxy-5-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]anilino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]carbamate is COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)n3ccnc3c2C(N)=O)cc(OCCOCCOCCOCCNC(=O)OCc2ccccc2)c1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-[[8-carbamoyl-7-[3-methoxy-5-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]anilino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]carbamate?
The InChIKey is TZRSVIUVZMBNTO-JHOUSYSJSA-N. The full InChI is InChI=1S/C41H56N8O10/c1-41(2,3)59-40(52)47-33-13-9-8-12-32(33)46-38-48-36(34(35(42)50)37-43-14-16-49(37)38)45-29-24-30(53-4)26-31(25-29)57-23-22-56-21-20-55-19-18-54-17-15-44-39(51)58-27-28-10-6-5-7-11-28/h5-7,10-11,14,16,24-26,32-33,45H,8-9,12-13,15,17-23,27H2,1-4H3,(H2,42,50)(H,44,51)(H,46,48)(H,47,52)/t32-,33+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-[[8-carbamoyl-7-[3-methoxy-5-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]anilino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1R,2S)-2-[[8-carbamoyl-7-[3-methoxy-5-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]anilino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]carbamate has a molecular weight of 820.94 g/mol, XLogP of 5.18, 22 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-[[8-carbamoyl-7-[3-methoxy-5-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]anilino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 138695805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).