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

C37H45N5O9 — CID 67033162

IUPACtert-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
SMILESCC(C)(C)OC(=O)N(Cc1cc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc4c(c3)NC(=O)C(CC3CC3)C4)C2=O)ccc1C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C37H45N5O9/c1-36(2,3)50-34(47)42(35(48)51-37(4,5)6)20-25-17-26(11-9-23(25)19-38)39-32(45)29(43)30-33(46)41(13-14-49-30)27-12-10-22-16-24(15-21-7-8-21)31(44)40-28(22)18-27/h9-12,17-18,21,24,29-30,43H,7-8,13-16,20H2,1-6H3,(H,39,45)(H,40,44)/t24?,29-,30-/m1/s1
InChIKeyJDXGYQGYYUCLLA-ISKUEHANSA-N
MW703.79 g/mol
LogP4.87
Rot. Bonds8

About 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

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 (PubChem CID 67033162) has the molecular formula C37H45N5O9 and a molecular weight of 703.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID67033162
Molecular FormulaC37H45N5O9
Molecular Weight703.79 g/mol
Exact Mass703.32
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N(Cc1cc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc4c(c3)NC(=O)C(CC3CC3)C4)C2=O)ccc1C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C37H45N5O9/c1-36(2,3)50-34(47)42(35(48)51-37(4,5)6)20-25-17-26(11-9-23(25)19-38)39-32(45)29(43)30-33(46)41(13-14-49-30)27-12-10-22-16-24(15-21-7-8-21)31(44)40-28(22)18-27/h9-12,17-18,21,24,29-30,43H,7-8,13-16,20H2,1-6H3,(H,39,45)(H,40,44)/t24?,29-,30-/m1/s1
InChIKeyJDXGYQGYYUCLLA-ISKUEHANSA-N
XLogP4.87
TPSA187.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.79
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-[(2R)-4-[3-(cyclopropylmethyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 67033797
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
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
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
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
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
(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
[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-1-[(2R)-4-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate
CID 58290578
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N(Cc1cc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc4c(c3)NC(=O)C(CC3CC3)C4)C2=O)ccc1C#N)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is JDXGYQGYYUCLLA-ISKUEHANSA-N. The full InChI is InChI=1S/C37H45N5O9/c1-36(2,3)50-34(47)42(35(48)51-37(4,5)6)20-25-17-26(11-9-23(25)19-38)39-32(45)29(43)30-33(46)41(13-14-49-30)27-12-10-22-16-24(15-21-7-8-21)31(44)40-28(22)18-27/h9-12,17-18,21,24,29-30,43H,7-8,13-16,20H2,1-6H3,(H,39,45)(H,40,44)/t24?,29-,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 703.79 g/mol, XLogP of 4.87, 8 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-[(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 is sourced from PubChem (CID 67033162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).