acetic acid;(2R)-4-[4-(aminomethyl)piperidin-1-yl]-2-benzyl-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]-4-oxobutanamide

C42H61N7O7 — CID 67826267

About acetic acid;(2R)-4-[4-(aminomethyl)piperidin-1-yl]-2-benzyl-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]-4-oxobutanamide

acetic acid;(2R)-4-[4-(aminomethyl)piperidin-1-yl]-2-benzyl-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]-4-oxobutanamide (PubChem CID 67826267) has the molecular formula C42H61N7O7 and a molecular weight of 775.99 g/mol. Its IUPAC name is acetic acid;(2R)-4-[4-(aminomethyl)piperidin-1-yl]-2-benzyl-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]-4-oxobutanamide.

Molecular Properties

• Compound Name: acetic acid;(2R)-4-[4-(aminomethyl)piperidin-1-yl]-2-benzyl-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]-4-oxobutanamide
• PubChem CID: 67826267
• Molecular Formula: C42H61N7O7
• Molecular Weight: 775.99 g/mol
• Exact Mass: 775.46
• IUPAC Name: acetic acid;(2R)-4-[4-(aminomethyl)piperidin-1-yl]-2-benzyl-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]-4-oxobutanamide
• SMILES: CC(=O)O.NCC1CCN(C(=O)C[C@@H](Cc2ccccc2)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/C40H57N7O5.C2H4O2/c41-25-30-16-19-47(20-17-30)37(49)23-31(21-28-9-3-1-4-10-28)39(51)46-35(24-33-26-42-27-44-33)40(52)45-34(22-29-11-5-2-6-12-29)38(50)36(48)15-14-32-13-7-8-18-43-32;1-2(3)4/h1,3-4,7-10,13,18,26-27,29-31,34-36,38,48,50H,2,5-6,11-12,14-17,19-25,41H2,(H,42,44)(H,45,52)(H,46,51);1H3,(H,3,4)/t31-,34+,35+,36+,38-;/m1./s1
• InChIKey: FISLFEAYNOKVFY-YEGHSHRWSA-N
• XLogP: 3.18
• TPSA: 223.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.99
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2R)-4-[4-(aminomethyl)piperidin-1-yl]-2-benzyl-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]-4-oxobutanamide?

The IUPAC name of acetic acid;(2R)-4-[4-(aminomethyl)piperidin-1-yl]-2-benzyl-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]-4-oxobutanamide (CID 67826267) is acetic acid;(2R)-4-[4-(aminomethyl)piperidin-1-yl]-2-benzyl-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]-4-oxobutanamide.

What is the SMILES notation for acetic acid;(2R)-4-[4-(aminomethyl)piperidin-1-yl]-2-benzyl-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]-4-oxobutanamide?

The canonical SMILES for acetic acid;(2R)-4-[4-(aminomethyl)piperidin-1-yl]-2-benzyl-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]-4-oxobutanamide is CC(=O)O.NCC1CCN(C(=O)C[C@@H](Cc2ccccc2)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 acetic acid;(2R)-4-[4-(aminomethyl)piperidin-1-yl]-2-benzyl-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]-4-oxobutanamide?

The InChIKey is FISLFEAYNOKVFY-YEGHSHRWSA-N. The full InChI is InChI=1S/C40H57N7O5.C2H4O2/c41-25-30-16-19-47(20-17-30)37(49)23-31(21-28-9-3-1-4-10-28)39(51)46-35(24-33-26-42-27-44-33)40(52)45-34(22-29-11-5-2-6-12-29)38(50)36(48)15-14-32-13-7-8-18-43-32;1-2(3)4/h1,3-4,7-10,13,18,26-27,29-31,34-36,38,48,50H,2,5-6,11-12,14-17,19-25,41H2,(H,42,44)(H,45,52)(H,46,51);1H3,(H,3,4)/t31-,34+,35+,36+,38-;/m1./s1.

What are the key properties of acetic acid;(2R)-4-[4-(aminomethyl)piperidin-1-yl]-2-benzyl-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]-4-oxobutanamide?

acetic acid;(2R)-4-[4-(aminomethyl)piperidin-1-yl]-2-benzyl-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]-4-oxobutanamide has a molecular weight of 775.99 g/mol, XLogP of 3.18, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2R)-4-[4-(aminomethyl)piperidin-1-yl]-2-benzyl-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]-4-oxobutanamide is sourced from PubChem (CID 67826267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).