tert-butyl N-[[2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-4-(8-methyl-2-oxo-1H-quinolin-7-yl)-3-oxomorpholin-2-yl]acetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C34H39N5O9 — CID 67221749

IUPACtert-butyl N-[[2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-4-(8-methyl-2-oxo-1H-quinolin-7-yl)-3-oxomorpholin-2-yl]acetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1c(N2CCO[C@H]([C@@H](O)C(=O)Nc3ccc(C#N)c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)C2=O)ccc2ccc(=O)[nH]c12
InChIInChI=1S/C34H39N5O9/c1-19-24(12-9-20-10-13-25(40)37-26(19)20)38-14-15-46-28(30(38)43)27(41)29(42)36-23-11-8-21(17-35)22(16-23)18-39(31(44)47-33(2,3)4)32(45)48-34(5,6)7/h8-13,16,27-28,41H,14-15,18H2,1-7H3,(H,36,42)(H,37,40)/t27-,28-/m1/s1
InChIKeyUTDFTVMGXOMQRF-VSGBNLITSA-N
MW661.71 g/mol
LogP4.11
Rot. Bonds6

About tert-butyl N-[[2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-4-(8-methyl-2-oxo-1H-quinolin-7-yl)-3-oxomorpholin-2-yl]acetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-4-(8-methyl-2-oxo-1H-quinolin-7-yl)-3-oxomorpholin-2-yl]acetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 67221749) has the molecular formula C34H39N5O9 and a molecular weight of 661.71 g/mol. Its IUPAC name is tert-butyl N-[[2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-4-(8-methyl-2-oxo-1H-quinolin-7-yl)-3-oxomorpholin-2-yl]acetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-4-(8-methyl-2-oxo-1H-quinolin-7-yl)-3-oxomorpholin-2-yl]acetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID67221749
Molecular FormulaC34H39N5O9
Molecular Weight661.71 g/mol
Exact Mass661.27
IUPAC Nametert-butyl N-[[2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-4-(8-methyl-2-oxo-1H-quinolin-7-yl)-3-oxomorpholin-2-yl]acetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1c(N2CCO[C@H]([C@@H](O)C(=O)Nc3ccc(C#N)c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)C2=O)ccc2ccc(=O)[nH]c12
InChIInChI=1S/C34H39N5O9/c1-19-24(12-9-20-10-13-25(40)37-26(19)20)38-14-15-46-28(30(38)43)27(41)29(42)36-23-11-8-21(17-35)22(16-23)18-39(31(44)47-33(2,3)4)32(45)48-34(5,6)7/h8-13,16,27-28,41H,14-15,18H2,1-7H3,(H,36,42)(H,37,40)/t27-,28-/m1/s1
InChIKeyUTDFTVMGXOMQRF-VSGBNLITSA-N
XLogP4.11
TPSA191.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.71
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[[2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-4-(8-methyl-2-oxo-1H-quinolin-7-yl)-3-oxomorpholin-2-yl]acetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

[2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-1H-quinolin-7-yl)morpholin-2-yl]acetyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 67223467
tert-butyl N-[[5-[[2-[4-[3-carbamoyl-2-(difluoromethoxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetyl]amino]-2-cyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 67222124
tert-butyl N-[[2-cyano-5-[[(2R)-2-[(2R)-4-[3-(cyclopropylmethyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-3-oxomorpholin-2-yl]-2-hydroxyacetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 67033162
tert-butyl N-[[2-cyano-5-[[2-hydroxy-2-[4-[3-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123809182
(3R)-4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-4-oxo-3-[(2R)-3-oxo-4-[2-(2-oxopiperidin-1-yl)phenyl]morpholin-2-yl]butanoic acid
CID 67222210
methyl 2-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
CID 67222625
(3R)-4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-3-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-4-oxobutanoic acid
CID 67223193
N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 140562743
[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxo-1-[(2R)-3-oxo-4-[3-(pyrrolidine-1-carbonyl)phenyl]morpholin-2-yl]ethyl] acetate
CID 67222212
(2R)-N-[3-(aminomethyl)-4-cyanophenyl]-2-hydroxy-2-[(2R)-4-[2-(3-methoxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
CID 67032874
benzyl 3-[2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate
CID 67221646
tert-butyl 2-[4-[3-(dimethylcarbamoyl)-2-methylphenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
CID 76717191

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-4-(8-methyl-2-oxo-1H-quinolin-7-yl)-3-oxomorpholin-2-yl]acetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[[2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-4-(8-methyl-2-oxo-1H-quinolin-7-yl)-3-oxomorpholin-2-yl]acetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 67221749) is tert-butyl N-[[2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-4-(8-methyl-2-oxo-1H-quinolin-7-yl)-3-oxomorpholin-2-yl]acetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-4-(8-methyl-2-oxo-1H-quinolin-7-yl)-3-oxomorpholin-2-yl]acetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-4-(8-methyl-2-oxo-1H-quinolin-7-yl)-3-oxomorpholin-2-yl]acetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1c(N2CCO[C@H]([C@@H](O)C(=O)Nc3ccc(C#N)c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)C2=O)ccc2ccc(=O)[nH]c12.
What is the InChIKey of tert-butyl N-[[2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-4-(8-methyl-2-oxo-1H-quinolin-7-yl)-3-oxomorpholin-2-yl]acetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is UTDFTVMGXOMQRF-VSGBNLITSA-N. The full InChI is InChI=1S/C34H39N5O9/c1-19-24(12-9-20-10-13-25(40)37-26(19)20)38-14-15-46-28(30(38)43)27(41)29(42)36-23-11-8-21(17-35)22(16-23)18-39(31(44)47-33(2,3)4)32(45)48-34(5,6)7/h8-13,16,27-28,41H,14-15,18H2,1-7H3,(H,36,42)(H,37,40)/t27-,28-/m1/s1.
What are the key properties of tert-butyl N-[[2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-4-(8-methyl-2-oxo-1H-quinolin-7-yl)-3-oxomorpholin-2-yl]acetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[[2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-4-(8-methyl-2-oxo-1H-quinolin-7-yl)-3-oxomorpholin-2-yl]acetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 661.71 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-4-(8-methyl-2-oxo-1H-quinolin-7-yl)-3-oxomorpholin-2-yl]acetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 67221749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).