(2R)-4-[4-(aminomethyl)piperidin-1-yl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide

C44H59N7O5 — CID 15714087

About (2R)-4-[4-(aminomethyl)piperidin-1-yl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide

(2R)-4-[4-(aminomethyl)piperidin-1-yl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide (PubChem CID 15714087) has the molecular formula C44H59N7O5 and a molecular weight of 766.00 g/mol. Its IUPAC name is (2R)-4-[4-(aminomethyl)piperidin-1-yl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R)-4-[4-(aminomethyl)piperidin-1-yl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide
• PubChem CID: 15714087
• Molecular Formula: C44H59N7O5
• Molecular Weight: 766.00 g/mol
• Exact Mass: 765.46
• IUPAC Name: (2R)-4-[4-(aminomethyl)piperidin-1-yl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide
• SMILES: NCC1CCN(C(=O)C[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1
• InChI: InChI=1S/C44H59N7O5/c45-27-31-18-21-51(22-19-31)41(53)25-34(24-33-13-8-12-32-11-4-5-15-37(32)33)43(55)50-39(26-36-28-46-29-48-36)44(56)49-38(23-30-9-2-1-3-10-30)42(54)40(52)17-16-35-14-6-7-20-47-35/h4-8,11-15,20,28-31,34,38-40,42,52,54H,1-3,9-10,16-19,21-27,45H2,(H,46,48)(H,49,56)(H,50,55)/t34-,38+,39+,40+,42-/m1/s1
• InChIKey: XVTZCFDOFQZFBO-MQKMYGDXSA-N
• XLogP: 4.24
• TPSA: 186.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.00
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(aminomethyl)piperidin-1-yl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide?

The IUPAC name of (2R)-4-[4-(aminomethyl)piperidin-1-yl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide (CID 15714087) is (2R)-4-[4-(aminomethyl)piperidin-1-yl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide.

What is the SMILES notation for (2R)-4-[4-(aminomethyl)piperidin-1-yl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide?

The canonical SMILES for (2R)-4-[4-(aminomethyl)piperidin-1-yl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide is NCC1CCN(C(=O)C[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1.

What is the InChIKey of (2R)-4-[4-(aminomethyl)piperidin-1-yl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide?

The InChIKey is XVTZCFDOFQZFBO-MQKMYGDXSA-N. The full InChI is InChI=1S/C44H59N7O5/c45-27-31-18-21-51(22-19-31)41(53)25-34(24-33-13-8-12-32-11-4-5-15-37(32)33)43(55)50-39(26-36-28-46-29-48-36)44(56)49-38(23-30-9-2-1-3-10-30)42(54)40(52)17-16-35-14-6-7-20-47-35/h4-8,11-15,20,28-31,34,38-40,42,52,54H,1-3,9-10,16-19,21-27,45H2,(H,46,48)(H,49,56)(H,50,55)/t34-,38+,39+,40+,42-/m1/s1.

What are the key properties of (2R)-4-[4-(aminomethyl)piperidin-1-yl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide?

(2R)-4-[4-(aminomethyl)piperidin-1-yl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide has a molecular weight of 766.00 g/mol, XLogP of 4.24, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[4-(aminomethyl)piperidin-1-yl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide is sourced from PubChem (CID 15714087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).