methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[4-[4-[9,9,10,10-tetrafluoro-7-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenanthren-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C58H62F4N6O6 — CID 157166491

About methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[4-[4-[9,9,10,10-tetrafluoro-7-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenanthren-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[4-[4-[9,9,10,10-tetrafluoro-7-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenanthren-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 157166491) has the molecular formula C58H62F4N6O6 and a molecular weight of 1015.16 g/mol. Its IUPAC name is methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[4-[4-[9,9,10,10-tetrafluoro-7-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenanthren-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[4-[4-[9,9,10,10-tetrafluoro-7-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenanthren-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 157166491
• Molecular Formula: C58H62F4N6O6
• Molecular Weight: 1015.16 g/mol
• Exact Mass: 1014.47
• IUPAC Name: methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[4-[4-[9,9,10,10-tetrafluoro-7-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenanthren-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1C1=NC=C(c2ccc(-c3ccc4c(c3)C(F)(F)C(F)(F)c3cc(-c5ccc(C6=CN=C([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)(C)C)C6)cc5)ccc3-4)cc2)C1)C(C)(C)C
• InChI: InChI=1S/C58H62F4N6O6/c1-55(2,3)49(65-53(71)73-7)51(69)67-25-9-11-47(67)45-29-39(31-63-45)35-17-13-33(14-18-35)37-21-23-41-42-24-22-38(28-44(42)58(61,62)57(59,60)43(41)27-37)34-15-19-36(20-16-34)40-30-46(64-32-40)48-12-10-26-68(48)52(70)50(56(4,5)6)66-54(72)74-8/h13-24,27-28,31-32,47-50H,9-12,25-26,29-30H2,1-8H3,(H,65,71)(H,66,72)/t47-,48?,49+,50+/m0/s1
• InChIKey: SBPLWQRBHNQTCU-PXSLYWKZSA-N
• XLogP: 11.78
• TPSA: 142.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.16
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[4-[4-[9,9,10,10-tetrafluoro-7-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenanthren-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[4-[4-[9,9,10,10-tetrafluoro-7-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenanthren-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 157166491) is methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[4-[4-[9,9,10,10-tetrafluoro-7-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenanthren-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[4-[4-[9,9,10,10-tetrafluoro-7-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenanthren-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[4-[4-[9,9,10,10-tetrafluoro-7-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenanthren-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1C1=NC=C(c2ccc(-c3ccc4c(c3)C(F)(F)C(F)(F)c3cc(-c5ccc(C6=CN=C([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)(C)C)C6)cc5)ccc3-4)cc2)C1)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[4-[4-[9,9,10,10-tetrafluoro-7-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenanthren-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is SBPLWQRBHNQTCU-PXSLYWKZSA-N. The full InChI is InChI=1S/C58H62F4N6O6/c1-55(2,3)49(65-53(71)73-7)51(69)67-25-9-11-47(67)45-29-39(31-63-45)35-17-13-33(14-18-35)37-21-23-41-42-24-22-38(28-44(42)58(61,62)57(59,60)43(41)27-37)34-15-19-36(20-16-34)40-30-46(64-32-40)48-12-10-26-68(48)52(70)50(56(4,5)6)66-54(72)74-8/h13-24,27-28,31-32,47-50H,9-12,25-26,29-30H2,1-8H3,(H,65,71)(H,66,72)/t47-,48?,49+,50+/m0/s1.

What are the key properties of methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[4-[4-[9,9,10,10-tetrafluoro-7-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenanthren-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[4-[4-[9,9,10,10-tetrafluoro-7-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenanthren-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 1015.16 g/mol, XLogP of 11.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[4-[4-[9,9,10,10-tetrafluoro-7-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenanthren-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 157166491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).