methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[9,9,10,10-tetrafluoro-7-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C51H53F4N7O6 — CID 122609341

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[9,9,10,10-tetrafluoro-7-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)C1CCC[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)C(F)(F)c3cc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)ccc3-4)cc2[nH]1)C(C)C
InChIInChI=1S/C51H53F4N7O6/c1-25(2)42(60-48(65)67-5)44(63)33-9-7-10-34(33)45-56-37-18-14-29(23-39(37)58-45)27-12-16-31-32-17-13-28(22-36(32)51(54,55)50(52,53)35(31)21-27)30-15-19-38-40(24-30)59-46(57-38)41-11-8-20-62(41)47(64)43(26(3)4)61-49(66)68-6/h12-19,21-26,33-34,41-43H,7-11,20H2,1-6H3,(H,56,58)(H,57,59)(H,60,65)(H,61,66)/t33?,34-,41+,42+,43+/m1/s1
InChIKeyIJMYNLWWFSYISU-IVBDUPIASA-N
MW936.02 g/mol
LogP10.51
Rot. Bonds11

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[9,9,10,10-tetrafluoro-7-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[9,9,10,10-tetrafluoro-7-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 122609341) has the molecular formula C51H53F4N7O6 and a molecular weight of 936.02 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[9,9,10,10-tetrafluoro-7-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[9,9,10,10-tetrafluoro-7-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID122609341
Molecular FormulaC51H53F4N7O6
Molecular Weight936.02 g/mol
Exact Mass935.40
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[9,9,10,10-tetrafluoro-7-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)C1CCC[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)C(F)(F)c3cc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)ccc3-4)cc2[nH]1)C(C)C
InChIInChI=1S/C51H53F4N7O6/c1-25(2)42(60-48(65)67-5)44(63)33-9-7-10-34(33)45-56-37-18-14-29(23-39(37)58-45)27-12-16-31-32-17-13-28(22-36(32)51(54,55)50(52,53)35(31)21-27)30-15-19-38-40(24-30)59-46(57-38)41-11-8-20-62(41)47(64)43(26(3)4)61-49(66)68-6/h12-19,21-26,33-34,41-43H,7-11,20H2,1-6H3,(H,56,58)(H,57,59)(H,60,65)(H,61,66)/t33?,34-,41+,42+,43+/m1/s1
InChIKeyIJMYNLWWFSYISU-IVBDUPIASA-N
XLogP10.51
TPSA171.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.02
LogP ≤ 510.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[9,9,10,10-tetrafluoro-7-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[9,9,10,10-tetrafluoro-7-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[9,9,10,10-tetrafluoro-7-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 122609341) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[9,9,10,10-tetrafluoro-7-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[9,9,10,10-tetrafluoro-7-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[9,9,10,10-tetrafluoro-7-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)C1CCC[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)C(F)(F)c3cc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)ccc3-4)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[9,9,10,10-tetrafluoro-7-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is IJMYNLWWFSYISU-IVBDUPIASA-N. The full InChI is InChI=1S/C51H53F4N7O6/c1-25(2)42(60-48(65)67-5)44(63)33-9-7-10-34(33)45-56-37-18-14-29(23-39(37)58-45)27-12-16-31-32-17-13-28(22-36(32)51(54,55)50(52,53)35(31)21-27)30-15-19-38-40(24-30)59-46(57-38)41-11-8-20-62(41)47(64)43(26(3)4)61-49(66)68-6/h12-19,21-26,33-34,41-43H,7-11,20H2,1-6H3,(H,56,58)(H,57,59)(H,60,65)(H,61,66)/t33?,34-,41+,42+,43+/m1/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[9,9,10,10-tetrafluoro-7-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[9,9,10,10-tetrafluoro-7-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 936.02 g/mol, XLogP of 10.51, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[9,9,10,10-tetrafluoro-7-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 122609341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).