N-[(2R)-3-(4,4a-dihydronaphthalen-1-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide

C38H40N6O2 — CID 59817417

About N-[(2R)-3-(4,4a-dihydronaphthalen-1-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide

N-[(2R)-3-(4,4a-dihydronaphthalen-1-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide (PubChem CID 59817417) has the molecular formula C38H40N6O2 and a molecular weight of 612.78 g/mol. Its IUPAC name is N-[(2R)-3-(4,4a-dihydronaphthalen-1-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(4,4a-dihydronaphthalen-1-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide
• PubChem CID: 59817417
• Molecular Formula: C38H40N6O2
• Molecular Weight: 612.78 g/mol
• Exact Mass: 612.32
• IUPAC Name: N-[(2R)-3-(4,4a-dihydronaphthalen-1-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide
• SMILES: O=C(N[C@H](CC1=C2C=CC=CC2CC=C1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1ncc(-c2ccccc2)[nH]1)C1CCNCC1
• InChI: InChI=1S/C38H40N6O2/c45-37(27-17-19-39-20-18-27)44-34(21-28-13-8-12-25-9-4-5-14-30(25)28)38(46)43-33(22-29-23-40-32-16-7-6-15-31(29)32)36-41-24-35(42-36)26-10-2-1-3-11-26/h1-11,13-16,23-25,27,33-34,39-40H,12,17-22H2,(H,41,42)(H,43,46)(H,44,45)/t25?,33-,34-/m1/s1
• InChIKey: JYJLVSFOQZOKFH-AASYHPNBSA-N
• XLogP: 5.83
• TPSA: 114.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.78
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4,4a-dihydronaphthalen-1-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide?

The IUPAC name of N-[(2R)-3-(4,4a-dihydronaphthalen-1-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide (CID 59817417) is N-[(2R)-3-(4,4a-dihydronaphthalen-1-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[(2R)-3-(4,4a-dihydronaphthalen-1-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[(2R)-3-(4,4a-dihydronaphthalen-1-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide is O=C(N[C@H](CC1=C2C=CC=CC2CC=C1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1ncc(-c2ccccc2)[nH]1)C1CCNCC1.

What is the InChIKey of N-[(2R)-3-(4,4a-dihydronaphthalen-1-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide?

The InChIKey is JYJLVSFOQZOKFH-AASYHPNBSA-N. The full InChI is InChI=1S/C38H40N6O2/c45-37(27-17-19-39-20-18-27)44-34(21-28-13-8-12-25-9-4-5-14-30(25)28)38(46)43-33(22-29-23-40-32-16-7-6-15-31(29)32)36-41-24-35(42-36)26-10-2-1-3-11-26/h1-11,13-16,23-25,27,33-34,39-40H,12,17-22H2,(H,41,42)(H,43,46)(H,44,45)/t25?,33-,34-/m1/s1.

What are the key properties of N-[(2R)-3-(4,4a-dihydronaphthalen-1-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide?

N-[(2R)-3-(4,4a-dihydronaphthalen-1-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide has a molecular weight of 612.78 g/mol, XLogP of 5.83, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(4,4a-dihydronaphthalen-1-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 59817417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).