N-[(1R)-2-[(2S)-2-[5-[3-[4-[[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide

C50H61N9O7 — CID 58449452

About N-[(1R)-2-[(2S)-2-[5-[3-[4-[[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide

N-[(1R)-2-[(2S)-2-[5-[3-[4-[[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide (PubChem CID 58449452) has the molecular formula C50H61N9O7 and a molecular weight of 900.09 g/mol. Its IUPAC name is N-[(1R)-2-[(2S)-2-[5-[3-[4-[[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-[(2S)-2-[5-[3-[4-[[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide
• PubChem CID: 58449452
• Molecular Formula: C50H61N9O7
• Molecular Weight: 900.09 g/mol
• Exact Mass: 899.47
• IUPAC Name: N-[(1R)-2-[(2S)-2-[5-[3-[4-[[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide
• SMILES: O=C(NC1CCC(c2cccc(-c3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)N4CCOCC4)c4ccccc4)[nH]3)c2)CC1)[C@@H]1CCCN1C(=O)[C@H](NC(=O)N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C50H61N9O7/c60-46(42-17-9-23-59(42)48(62)44(36-12-5-2-6-13-36)55-50(64)57-26-30-66-31-27-57)52-39-20-18-34(19-21-39)37-14-7-15-38(32-37)40-33-51-45(53-40)41-16-8-22-58(41)47(61)43(35-10-3-1-4-11-35)54-49(63)56-24-28-65-29-25-56/h1-7,10-15,32-34,39,41-44H,8-9,16-31H2,(H,51,53)(H,52,60)(H,54,63)(H,55,64)/t34?,39?,41-,42-,43+,44+/m0/s1
• InChIKey: HYZWCEFRCGUFJG-QGPHOHGSSA-N
• XLogP: 5.44
• TPSA: 181.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.09
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[(2S)-2-[5-[3-[4-[[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide?

The IUPAC name of N-[(1R)-2-[(2S)-2-[5-[3-[4-[[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide (CID 58449452) is N-[(1R)-2-[(2S)-2-[5-[3-[4-[[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide.

What is the SMILES notation for N-[(1R)-2-[(2S)-2-[5-[3-[4-[[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide?

The canonical SMILES for N-[(1R)-2-[(2S)-2-[5-[3-[4-[[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide is O=C(NC1CCC(c2cccc(-c3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)N4CCOCC4)c4ccccc4)[nH]3)c2)CC1)[C@@H]1CCCN1C(=O)[C@H](NC(=O)N1CCOCC1)c1ccccc1.

What is the InChIKey of N-[(1R)-2-[(2S)-2-[5-[3-[4-[[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide?

The InChIKey is HYZWCEFRCGUFJG-QGPHOHGSSA-N. The full InChI is InChI=1S/C50H61N9O7/c60-46(42-17-9-23-59(42)48(62)44(36-12-5-2-6-13-36)55-50(64)57-26-30-66-31-27-57)52-39-20-18-34(19-21-39)37-14-7-15-38(32-37)40-33-51-45(53-40)41-16-8-22-58(41)47(61)43(35-10-3-1-4-11-35)54-49(63)56-24-28-65-29-25-56/h1-7,10-15,32-34,39,41-44H,8-9,16-31H2,(H,51,53)(H,52,60)(H,54,63)(H,55,64)/t34?,39?,41-,42-,43+,44+/m0/s1.

What are the key properties of N-[(1R)-2-[(2S)-2-[5-[3-[4-[[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide?

N-[(1R)-2-[(2S)-2-[5-[3-[4-[[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide has a molecular weight of 900.09 g/mol, XLogP of 5.44, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-[(2S)-2-[5-[3-[4-[[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide is sourced from PubChem (CID 58449452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).