propan-2-yl 3-[[(1R,4S)-4-[4-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate

C40H50N6O5 — CID 58025469

IUPACpropan-2-yl 3-[[(1R,4S)-4-[4-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3cccnc3N3CCN(C)CC3)CC2)c2ccccc21
InChIInChI=1S/C40H50N6O5/c1-28(2)51-35(47)16-21-42-39(50)40(29-10-5-4-6-11-29)19-15-32(31-12-7-8-14-34(31)40)38(49)46-22-17-30(18-23-46)43-37(48)33-13-9-20-41-36(33)45-26-24-44(3)25-27-45/h4-14,20,28,30,32H,15-19,21-27H2,1-3H3,(H,42,50)(H,43,48)/t32-,40+/m0/s1
InChIKeyDTUPQOWPPROIJN-GUFBGCBBSA-N
MW694.88 g/mol
LogP3.88
Rot. Bonds10

About propan-2-yl 3-[[(1R,4S)-4-[4-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate

propan-2-yl 3-[[(1R,4S)-4-[4-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate (PubChem CID 58025469) has the molecular formula C40H50N6O5 and a molecular weight of 694.88 g/mol. Its IUPAC name is propan-2-yl 3-[[(1R,4S)-4-[4-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[(1R,4S)-4-[4-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate
PubChem CID58025469
Molecular FormulaC40H50N6O5
Molecular Weight694.88 g/mol
Exact Mass694.38
IUPAC Namepropan-2-yl 3-[[(1R,4S)-4-[4-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3cccnc3N3CCN(C)CC3)CC2)c2ccccc21
InChIInChI=1S/C40H50N6O5/c1-28(2)51-35(47)16-21-42-39(50)40(29-10-5-4-6-11-29)19-15-32(31-12-7-8-14-34(31)40)38(49)46-22-17-30(18-23-46)43-37(48)33-13-9-20-41-36(33)45-26-24-44(3)25-27-45/h4-14,20,28,30,32H,15-19,21-27H2,1-3H3,(H,42,50)(H,43,48)/t32-,40+/m0/s1
InChIKeyDTUPQOWPPROIJN-GUFBGCBBSA-N
XLogP3.88
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.88
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 3-[[(1R,4S)-4-[4-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[(1R,4S)-4-[4-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[(1R,4S)-4-[4-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate (CID 58025469) is propan-2-yl 3-[[(1R,4S)-4-[4-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[(1R,4S)-4-[4-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[(1R,4S)-4-[4-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate is CC(C)OC(=O)CCNC(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3cccnc3N3CCN(C)CC3)CC2)c2ccccc21.
What is the InChIKey of propan-2-yl 3-[[(1R,4S)-4-[4-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate?
The InChIKey is DTUPQOWPPROIJN-GUFBGCBBSA-N. The full InChI is InChI=1S/C40H50N6O5/c1-28(2)51-35(47)16-21-42-39(50)40(29-10-5-4-6-11-29)19-15-32(31-12-7-8-14-34(31)40)38(49)46-22-17-30(18-23-46)43-37(48)33-13-9-20-41-36(33)45-26-24-44(3)25-27-45/h4-14,20,28,30,32H,15-19,21-27H2,1-3H3,(H,42,50)(H,43,48)/t32-,40+/m0/s1.
What are the key properties of propan-2-yl 3-[[(1R,4S)-4-[4-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate?
propan-2-yl 3-[[(1R,4S)-4-[4-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate has a molecular weight of 694.88 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[(1R,4S)-4-[4-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoate is sourced from PubChem (CID 58025469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).