(3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C37H48N4O10 — CID 175524850

IUPAC(3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC1(C)C(=O)N(C2CCN(C(=O)C(CCc3ccccc3)NC(=O)[C@@H]3CCCNC3)CC2)c2ccccc21.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C31H40N4O3.C6H8O7/c1-31(2)25-12-6-7-13-27(25)35(30(31)38)24-16-19-34(20-17-24)29(37)26(15-14-22-9-4-3-5-10-22)33-28(36)23-11-8-18-32-21-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-7,9-10,12-13,23-24,26,32H,8,11,14-21H2,1-2H3,(H,33,36);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t23-,26?;/m1./s1
InChIKeyNWMLWHYMTJDKAI-BGOLOXMSSA-N
MW708.81 g/mol
LogP2.17
Rot. Bonds12

About (3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid

(3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 175524850) has the molecular formula C37H48N4O10 and a molecular weight of 708.81 g/mol. Its IUPAC name is (3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID175524850
Molecular FormulaC37H48N4O10
Molecular Weight708.81 g/mol
Exact Mass708.34
IUPAC Name(3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC1(C)C(=O)N(C2CCN(C(=O)C(CCc3ccccc3)NC(=O)[C@@H]3CCCNC3)CC2)c2ccccc21.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C31H40N4O3.C6H8O7/c1-31(2)25-12-6-7-13-27(25)35(30(31)38)24-16-19-34(20-17-24)29(37)26(15-14-22-9-4-3-5-10-22)33-28(36)23-11-8-18-32-21-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-7,9-10,12-13,23-24,26,32H,8,11,14-21H2,1-2H3,(H,33,36);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t23-,26?;/m1./s1
InChIKeyNWMLWHYMTJDKAI-BGOLOXMSSA-N
XLogP2.17
TPSA213.88 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.81
LogP ≤ 52.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of (3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 175524850) is (3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for (3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CC1(C)C(=O)N(C2CCN(C(=O)C(CCc3ccccc3)NC(=O)[C@@H]3CCCNC3)CC2)c2ccccc21.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of (3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is NWMLWHYMTJDKAI-BGOLOXMSSA-N. The full InChI is InChI=1S/C31H40N4O3.C6H8O7/c1-31(2)25-12-6-7-13-27(25)35(30(31)38)24-16-19-34(20-17-24)29(37)26(15-14-22-9-4-3-5-10-22)33-28(36)23-11-8-18-32-21-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-7,9-10,12-13,23-24,26,32H,8,11,14-21H2,1-2H3,(H,33,36);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t23-,26?;/m1./s1.
What are the key properties of (3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
(3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 708.81 g/mol, XLogP of 2.17, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175524850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).