N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-pyridin-2-ylbenzamide

C43H54N6O4 — CID 22847799

About N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-pyridin-2-ylbenzamide

N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-pyridin-2-ylbenzamide (PubChem CID 22847799) has the molecular formula C43H54N6O4 and a molecular weight of 718.94 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-pyridin-2-ylbenzamide
• PubChem CID: 22847799
• Molecular Formula: C43H54N6O4
• Molecular Weight: 718.94 g/mol
• Exact Mass: 718.42
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-pyridin-2-ylbenzamide
• SMILES: C=C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1-c1ccccn1)C(C)C
• InChI: InChI=1S/C43H54N6O4/c1-4-32(29(2)3)25-40(50)37(23-30-15-7-5-8-16-30)47-43(53)39(26-33-27-44-28-46-33)49-42(52)38(24-31-17-9-6-10-18-31)48-41(51)35-20-12-11-19-34(35)36-21-13-14-22-45-36/h4,6,9-14,17-22,27-30,32,37-40,50H,1,5,7-8,15-16,23-26H2,2-3H3,(H,44,46)(H,47,53)(H,48,51)(H,49,52)/t32-,37+,38+,39+,40+/m1/s1
• InChIKey: YLTDFVDZLMRGCI-HPSWGXSQSA-N
• XLogP: 6.20
• TPSA: 149.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.94
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-pyridin-2-ylbenzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-pyridin-2-ylbenzamide (CID 22847799) is N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-pyridin-2-ylbenzamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-pyridin-2-ylbenzamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-pyridin-2-ylbenzamide is C=C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1-c1ccccn1)C(C)C.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-pyridin-2-ylbenzamide?

The InChIKey is YLTDFVDZLMRGCI-HPSWGXSQSA-N. The full InChI is InChI=1S/C43H54N6O4/c1-4-32(29(2)3)25-40(50)37(23-30-15-7-5-8-16-30)47-43(53)39(26-33-27-44-28-46-33)49-42(52)38(24-31-17-9-6-10-18-31)48-41(51)35-20-12-11-19-34(35)36-21-13-14-22-45-36/h4,6,9-14,17-22,27-30,32,37-40,50H,1,5,7-8,15-16,23-26H2,2-3H3,(H,44,46)(H,47,53)(H,48,51)(H,49,52)/t32-,37+,38+,39+,40+/m1/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-pyridin-2-ylbenzamide?

N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-pyridin-2-ylbenzamide has a molecular weight of 718.94 g/mol, XLogP of 6.20, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-pyridin-2-ylbenzamide is sourced from PubChem (CID 22847799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).