N-[2-[[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]amino]-2-oxoethyl]-3,3,3-triphenylpropanamide

C39H50N4O3 — CID 11039424

IUPACN-[2-[[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]amino]-2-oxoethyl]-3,3,3-triphenylpropanamide
SMILESO=C(CCNC(=O)CNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NC[C@H]1CCCN(CC2CCCCC2)C1
InChIInChI=1S/C39H50N4O3/c44-36(41-27-32-16-13-25-43(30-32)29-31-14-5-1-6-15-31)23-24-40-38(46)28-42-37(45)26-39(33-17-7-2-8-18-33,34-19-9-3-10-20-34)35-21-11-4-12-22-35/h2-4,7-12,17-22,31-32H,1,5-6,13-16,23-30H2,(H,40,46)(H,41,44)(H,42,45)/t32-/m1/s1
InChIKeyVWBQUAMKHIBZSG-JGCGQSQUSA-N
MW622.85 g/mol
LogP5.44
Rot. Bonds14

About N-[2-[[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]amino]-2-oxoethyl]-3,3,3-triphenylpropanamide

N-[2-[[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]amino]-2-oxoethyl]-3,3,3-triphenylpropanamide (PubChem CID 11039424) has the molecular formula C39H50N4O3 and a molecular weight of 622.85 g/mol. Its IUPAC name is N-[2-[[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]amino]-2-oxoethyl]-3,3,3-triphenylpropanamide.

Molecular Properties

Compound NameN-[2-[[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]amino]-2-oxoethyl]-3,3,3-triphenylpropanamide
PubChem CID11039424
Molecular FormulaC39H50N4O3
Molecular Weight622.85 g/mol
Exact Mass622.39
IUPAC NameN-[2-[[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]amino]-2-oxoethyl]-3,3,3-triphenylpropanamide
SMILESO=C(CCNC(=O)CNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NC[C@H]1CCCN(CC2CCCCC2)C1
InChIInChI=1S/C39H50N4O3/c44-36(41-27-32-16-13-25-43(30-32)29-31-14-5-1-6-15-31)23-24-40-38(46)28-42-37(45)26-39(33-17-7-2-8-18-33,34-19-9-3-10-20-34)35-21-11-4-12-22-35/h2-4,7-12,17-22,31-32H,1,5-6,13-16,23-30H2,(H,40,46)(H,41,44)(H,42,45)/t32-/m1/s1
InChIKeyVWBQUAMKHIBZSG-JGCGQSQUSA-N
XLogP5.44
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.85
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]amino]-2-oxoethyl]-3,3,3-triphenylpropanamide?
The IUPAC name of N-[2-[[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]amino]-2-oxoethyl]-3,3,3-triphenylpropanamide (CID 11039424) is N-[2-[[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]amino]-2-oxoethyl]-3,3,3-triphenylpropanamide.
What is the SMILES notation for N-[2-[[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]amino]-2-oxoethyl]-3,3,3-triphenylpropanamide?
The canonical SMILES for N-[2-[[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]amino]-2-oxoethyl]-3,3,3-triphenylpropanamide is O=C(CCNC(=O)CNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NC[C@H]1CCCN(CC2CCCCC2)C1.
What is the InChIKey of N-[2-[[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]amino]-2-oxoethyl]-3,3,3-triphenylpropanamide?
The InChIKey is VWBQUAMKHIBZSG-JGCGQSQUSA-N. The full InChI is InChI=1S/C39H50N4O3/c44-36(41-27-32-16-13-25-43(30-32)29-31-14-5-1-6-15-31)23-24-40-38(46)28-42-37(45)26-39(33-17-7-2-8-18-33,34-19-9-3-10-20-34)35-21-11-4-12-22-35/h2-4,7-12,17-22,31-32H,1,5-6,13-16,23-30H2,(H,40,46)(H,41,44)(H,42,45)/t32-/m1/s1.
What are the key properties of N-[2-[[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]amino]-2-oxoethyl]-3,3,3-triphenylpropanamide?
N-[2-[[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]amino]-2-oxoethyl]-3,3,3-triphenylpropanamide has a molecular weight of 622.85 g/mol, XLogP of 5.44, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]amino]-2-oxoethyl]-3,3,3-triphenylpropanamide is sourced from PubChem (CID 11039424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).