2-amino-N-[(2R)-1-[[1-[2-[4-[2-[(3Z,4Z)-4-ethylidene-3-prop-2-ynylidenecyclohexa-1,5-dien-1-yl]ethyl]piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

C43H50N6O4 — CID 163780571

About 2-amino-N-[(2R)-1-[[1-[2-[4-[2-[(3Z,4Z)-4-ethylidene-3-prop-2-ynylidenecyclohexa-1,5-dien-1-yl]ethyl]piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

2-amino-N-[(2R)-1-[[1-[2-[4-[2-[(3Z,4Z)-4-ethylidene-3-prop-2-ynylidenecyclohexa-1,5-dien-1-yl]ethyl]piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (PubChem CID 163780571) has the molecular formula C43H50N6O4 and a molecular weight of 714.91 g/mol. Its IUPAC name is 2-amino-N-[(2R)-1-[[1-[2-[4-[2-[(3Z,4Z)-4-ethylidene-3-prop-2-ynylidenecyclohexa-1,5-dien-1-yl]ethyl]piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(2R)-1-[[1-[2-[4-[2-[(3Z,4Z)-4-ethylidene-3-prop-2-ynylidenecyclohexa-1,5-dien-1-yl]ethyl]piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
• PubChem CID: 163780571
• Molecular Formula: C43H50N6O4
• Molecular Weight: 714.91 g/mol
• Exact Mass: 714.39
• IUPAC Name: 2-amino-N-[(2R)-1-[[1-[2-[4-[2-[(3Z,4Z)-4-ethylidene-3-prop-2-ynylidenecyclohexa-1,5-dien-1-yl]ethyl]piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
• SMILES: C#C/C=c1/cc(CCC2CCN(C(=O)C(c3ccccc3)n3cnc(NC(=O)[C@@H](COCc4ccccc4)NC(=O)C(C)(C)N)c3)CC2)cc/c1=C/C
• InChI: InChI=1S/C43H50N6O4/c1-5-13-36-26-32(20-21-34(36)6-2)19-18-31-22-24-48(25-23-31)41(51)39(35-16-11-8-12-17-35)49-27-38(45-30-49)47-40(50)37(46-42(52)43(3,4)44)29-53-28-33-14-9-7-10-15-33/h1,6-17,20-21,26-27,30-31,37,39H,18-19,22-25,28-29,44H2,2-4H3,(H,46,52)(H,47,50)/b34-6-,36-13-/t37-,39?/m1/s1
• InChIKey: MOFWRLLSZOPPAC-CGLCBMKSSA-N
• XLogP: 3.94
• TPSA: 131.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.91
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-1-[[1-[2-[4-[2-[(3Z,4Z)-4-ethylidene-3-prop-2-ynylidenecyclohexa-1,5-dien-1-yl]ethyl]piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

The IUPAC name of 2-amino-N-[(2R)-1-[[1-[2-[4-[2-[(3Z,4Z)-4-ethylidene-3-prop-2-ynylidenecyclohexa-1,5-dien-1-yl]ethyl]piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (CID 163780571) is 2-amino-N-[(2R)-1-[[1-[2-[4-[2-[(3Z,4Z)-4-ethylidene-3-prop-2-ynylidenecyclohexa-1,5-dien-1-yl]ethyl]piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-amino-N-[(2R)-1-[[1-[2-[4-[2-[(3Z,4Z)-4-ethylidene-3-prop-2-ynylidenecyclohexa-1,5-dien-1-yl]ethyl]piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-amino-N-[(2R)-1-[[1-[2-[4-[2-[(3Z,4Z)-4-ethylidene-3-prop-2-ynylidenecyclohexa-1,5-dien-1-yl]ethyl]piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is C#C/C=c1/cc(CCC2CCN(C(=O)C(c3ccccc3)n3cnc(NC(=O)[C@@H](COCc4ccccc4)NC(=O)C(C)(C)N)c3)CC2)cc/c1=C/C.

What is the InChIKey of 2-amino-N-[(2R)-1-[[1-[2-[4-[2-[(3Z,4Z)-4-ethylidene-3-prop-2-ynylidenecyclohexa-1,5-dien-1-yl]ethyl]piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

The InChIKey is MOFWRLLSZOPPAC-CGLCBMKSSA-N. The full InChI is InChI=1S/C43H50N6O4/c1-5-13-36-26-32(20-21-34(36)6-2)19-18-31-22-24-48(25-23-31)41(51)39(35-16-11-8-12-17-35)49-27-38(45-30-49)47-40(50)37(46-42(52)43(3,4)44)29-53-28-33-14-9-7-10-15-33/h1,6-17,20-21,26-27,30-31,37,39H,18-19,22-25,28-29,44H2,2-4H3,(H,46,52)(H,47,50)/b34-6-,36-13-/t37-,39?/m1/s1.

What are the key properties of 2-amino-N-[(2R)-1-[[1-[2-[4-[2-[(3Z,4Z)-4-ethylidene-3-prop-2-ynylidenecyclohexa-1,5-dien-1-yl]ethyl]piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

2-amino-N-[(2R)-1-[[1-[2-[4-[2-[(3Z,4Z)-4-ethylidene-3-prop-2-ynylidenecyclohexa-1,5-dien-1-yl]ethyl]piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide has a molecular weight of 714.91 g/mol, XLogP of 3.94, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2R)-1-[[1-[2-[4-[2-[(3Z,4Z)-4-ethylidene-3-prop-2-ynylidenecyclohexa-1,5-dien-1-yl]ethyl]piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 163780571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).