(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

C37H45N5O10 — CID 67222210

IUPAC(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
SMILESCC(C)(C)OC(=O)N(Cc1cc(NC(=O)[C@H](CC(=O)O)[C@H]2OCCN(c3ccccc3N3CCCCC3=O)C2=O)ccc1C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C37H45N5O10/c1-36(2,3)51-34(48)42(35(49)52-37(4,5)6)22-24-19-25(15-14-23(24)21-38)39-32(46)26(20-30(44)45)31-33(47)41(17-18-50-31)28-12-8-7-11-27(28)40-16-10-9-13-29(40)43/h7-8,11-12,14-15,19,26,31H,9-10,13,16-18,20,22H2,1-6H3,(H,39,46)(H,44,45)/t26-,31-/m1/s1
InChIKeyATQXGRPUWXKFJD-MXBOTTGLSA-N
MW719.79 g/mol
LogP5.21
Rot. Bonds9

About (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

(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 (PubChem CID 67222210) has the molecular formula C37H45N5O10 and a molecular weight of 719.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67222210
Molecular FormulaC37H45N5O10
Molecular Weight719.79 g/mol
Exact Mass719.32
IUPAC Name(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
SMILESCC(C)(C)OC(=O)N(Cc1cc(NC(=O)[C@H](CC(=O)O)[C@H]2OCCN(c3ccccc3N3CCCCC3=O)C2=O)ccc1C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C37H45N5O10/c1-36(2,3)51-34(48)42(35(49)52-37(4,5)6)22-24-19-25(15-14-23(24)21-38)39-32(46)26(20-30(44)45)31-33(47)41(17-18-50-31)28-12-8-7-11-27(28)40-16-10-9-13-29(40)43/h7-8,11-12,14-15,19,26,31H,9-10,13,16-18,20,22H2,1-6H3,(H,39,46)(H,44,45)/t26-,31-/m1/s1
InChIKeyATQXGRPUWXKFJD-MXBOTTGLSA-N
XLogP5.21
TPSA195.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.79
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
[(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
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
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
[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
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
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-[[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
(2R)-2-acetyloxy-2-[(2R)-3-oxo-4-[2-(2-oxopiperidin-1-yl)phenyl]morpholin-2-yl]acetic acid
CID 67032866
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[2-(2-oxopiperidin-1-yl)phenyl]morpholin-2-yl]acetamide
CID 58290285
N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 140562743

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)OC(=O)N(Cc1cc(NC(=O)[C@H](CC(=O)O)[C@H]2OCCN(c3ccccc3N3CCCCC3=O)C2=O)ccc1C#N)C(=O)OC(C)(C)C.
What is the InChIKey of (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?
The InChIKey is ATQXGRPUWXKFJD-MXBOTTGLSA-N. The full InChI is InChI=1S/C37H45N5O10/c1-36(2,3)51-34(48)42(35(49)52-37(4,5)6)22-24-19-25(15-14-23(24)21-38)39-32(46)26(20-30(44)45)31-33(47)41(17-18-50-31)28-12-8-7-11-27(28)40-16-10-9-13-29(40)43/h7-8,11-12,14-15,19,26,31H,9-10,13,16-18,20,22H2,1-6H3,(H,39,46)(H,44,45)/t26-,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 719.79 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67222210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).