N-[(1R)-2-[(2S)-2-[5-[2-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide

C52H54N10O6 — CID 88571172

IUPACN-[(1R)-2-[(2S)-2-[5-[2-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide
SMILESO=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(C#Cc2ccc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CCOCC5)c5ccccc5)[nH]4)ccc3c2)[nH]1)c1ccccc1)N1CCOCC1
InChIInChI=1S/C52H54N10O6/c63-49(45(36-9-3-1-4-10-36)57-51(65)59-23-27-67-28-24-59)61-21-7-13-43(61)47-53-33-41(55-47)20-16-35-15-17-39-32-40(19-18-38(39)31-35)42-34-54-48(56-42)44-14-8-22-62(44)50(64)46(37-11-5-2-6-12-37)58-52(66)60-25-29-68-30-26-60/h1-6,9-12,15,17-19,31-34,43-46H,7-8,13-14,21-30H2,(H,53,55)(H,54,56)(H,57,65)(H,58,66)/t43-,44-,45+,46+/m0/s1
InChIKeyCEMHTWLRXDCWSR-LZCGGXSTSA-N
MW915.07 g/mol
LogP6.25
Rot. Bonds9

About N-[(1R)-2-[(2S)-2-[5-[2-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide

N-[(1R)-2-[(2S)-2-[5-[2-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide (PubChem CID 88571172) has the molecular formula C52H54N10O6 and a molecular weight of 915.07 g/mol. Its IUPAC name is N-[(1R)-2-[(2S)-2-[5-[2-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-[(2S)-2-[5-[2-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide
PubChem CID88571172
Molecular FormulaC52H54N10O6
Molecular Weight915.07 g/mol
Exact Mass914.42
IUPAC NameN-[(1R)-2-[(2S)-2-[5-[2-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide
SMILESO=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(C#Cc2ccc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CCOCC5)c5ccccc5)[nH]4)ccc3c2)[nH]1)c1ccccc1)N1CCOCC1
InChIInChI=1S/C52H54N10O6/c63-49(45(36-9-3-1-4-10-36)57-51(65)59-23-27-67-28-24-59)61-21-7-13-43(61)47-53-33-41(55-47)20-16-35-15-17-39-32-40(19-18-38(39)31-35)42-34-54-48(56-42)44-14-8-22-62(44)50(64)46(37-11-5-2-6-12-37)58-52(66)60-25-29-68-30-26-60/h1-6,9-12,15,17-19,31-34,43-46H,7-8,13-14,21-30H2,(H,53,55)(H,54,56)(H,57,65)(H,58,66)/t43-,44-,45+,46+/m0/s1
InChIKeyCEMHTWLRXDCWSR-LZCGGXSTSA-N
XLogP6.25
TPSA181.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.07
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(1R)-2-[(2S)-2-[5-[2-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[(2S)-2-[5-[2-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide?
The IUPAC name of N-[(1R)-2-[(2S)-2-[5-[2-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide (CID 88571172) is N-[(1R)-2-[(2S)-2-[5-[2-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-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-[2-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide?
The canonical SMILES for N-[(1R)-2-[(2S)-2-[5-[2-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide is O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(C#Cc2ccc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CCOCC5)c5ccccc5)[nH]4)ccc3c2)[nH]1)c1ccccc1)N1CCOCC1.
What is the InChIKey of N-[(1R)-2-[(2S)-2-[5-[2-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide?
The InChIKey is CEMHTWLRXDCWSR-LZCGGXSTSA-N. The full InChI is InChI=1S/C52H54N10O6/c63-49(45(36-9-3-1-4-10-36)57-51(65)59-23-27-67-28-24-59)61-21-7-13-43(61)47-53-33-41(55-47)20-16-35-15-17-39-32-40(19-18-38(39)31-35)42-34-54-48(56-42)44-14-8-22-62(44)50(64)46(37-11-5-2-6-12-37)58-52(66)60-25-29-68-30-26-60/h1-6,9-12,15,17-19,31-34,43-46H,7-8,13-14,21-30H2,(H,53,55)(H,54,56)(H,57,65)(H,58,66)/t43-,44-,45+,46+/m0/s1.
What are the key properties of N-[(1R)-2-[(2S)-2-[5-[2-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide?
N-[(1R)-2-[(2S)-2-[5-[2-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide has a molecular weight of 915.07 g/mol, XLogP of 6.25, 9 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-[2-[6-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide is sourced from PubChem (CID 88571172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).