methyl N-[(1S)-3-[(2S)-2-[[9,9-dibutyl-7-[[(2S)-4,4-difluoro-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3-oxo-1-phenylpropyl]carbamate

C51H57F4N5O6 — CID 155017343

IUPACmethyl N-[(1S)-3-[(2S)-2-[[9,9-dibutyl-7-[[(2S)-4,4-difluoro-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3-oxo-1-phenylpropyl]carbamate
SMILESCCCCC1(CCCC)c2cc(NC(=O)[C@@H]3CC(F)(F)CN3C(=O)CCc3ccccc3)ccc2-c2ccc(NC(=O)[C@@H]3CC(F)(F)CN3C(=O)C[C@H](NC(=O)OC)c3ccccc3)cc21
InChIInChI=1S/C51H57F4N5O6/c1-4-6-24-49(25-7-5-2)39-26-35(56-46(63)42-29-50(52,53)31-59(42)44(61)23-18-33-14-10-8-11-15-33)19-21-37(39)38-22-20-36(27-40(38)49)57-47(64)43-30-51(54,55)32-60(43)45(62)28-41(58-48(65)66-3)34-16-12-9-13-17-34/h8-17,19-22,26-27,41-43H,4-7,18,23-25,28-32H2,1-3H3,(H,56,63)(H,57,64)(H,58,65)/t41-,42-,43-/m0/s1
InChIKeyTZOBMDVXIMWJQB-SVWSIEHRSA-N
MW912.04 g/mol
LogP9.80
Rot. Bonds17

About methyl N-[(1S)-3-[(2S)-2-[[9,9-dibutyl-7-[[(2S)-4,4-difluoro-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3-oxo-1-phenylpropyl]carbamate

methyl N-[(1S)-3-[(2S)-2-[[9,9-dibutyl-7-[[(2S)-4,4-difluoro-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3-oxo-1-phenylpropyl]carbamate (PubChem CID 155017343) has the molecular formula C51H57F4N5O6 and a molecular weight of 912.04 g/mol. Its IUPAC name is methyl N-[(1S)-3-[(2S)-2-[[9,9-dibutyl-7-[[(2S)-4,4-difluoro-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-3-[(2S)-2-[[9,9-dibutyl-7-[[(2S)-4,4-difluoro-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3-oxo-1-phenylpropyl]carbamate
PubChem CID155017343
Molecular FormulaC51H57F4N5O6
Molecular Weight912.04 g/mol
Exact Mass911.42
IUPAC Namemethyl N-[(1S)-3-[(2S)-2-[[9,9-dibutyl-7-[[(2S)-4,4-difluoro-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3-oxo-1-phenylpropyl]carbamate
SMILESCCCCC1(CCCC)c2cc(NC(=O)[C@@H]3CC(F)(F)CN3C(=O)CCc3ccccc3)ccc2-c2ccc(NC(=O)[C@@H]3CC(F)(F)CN3C(=O)C[C@H](NC(=O)OC)c3ccccc3)cc21
InChIInChI=1S/C51H57F4N5O6/c1-4-6-24-49(25-7-5-2)39-26-35(56-46(63)42-29-50(52,53)31-59(42)44(61)23-18-33-14-10-8-11-15-33)19-21-37(39)38-22-20-36(27-40(38)49)57-47(64)43-30-51(54,55)32-60(43)45(62)28-41(58-48(65)66-3)34-16-12-9-13-17-34/h8-17,19-22,26-27,41-43H,4-7,18,23-25,28-32H2,1-3H3,(H,56,63)(H,57,64)(H,58,65)/t41-,42-,43-/m0/s1
InChIKeyTZOBMDVXIMWJQB-SVWSIEHRSA-N
XLogP9.80
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.04
LogP ≤ 59.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl N-[(1S)-3-[(2S)-2-[[9,9-dibutyl-7-[[(2S)-4,4-difluoro-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3-oxo-1-phenylpropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-3-[(2S)-2-[[9,9-dibutyl-7-[[(2S)-4,4-difluoro-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of methyl N-[(1S)-3-[(2S)-2-[[9,9-dibutyl-7-[[(2S)-4,4-difluoro-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3-oxo-1-phenylpropyl]carbamate (CID 155017343) is methyl N-[(1S)-3-[(2S)-2-[[9,9-dibutyl-7-[[(2S)-4,4-difluoro-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-3-[(2S)-2-[[9,9-dibutyl-7-[[(2S)-4,4-difluoro-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for methyl N-[(1S)-3-[(2S)-2-[[9,9-dibutyl-7-[[(2S)-4,4-difluoro-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3-oxo-1-phenylpropyl]carbamate is CCCCC1(CCCC)c2cc(NC(=O)[C@@H]3CC(F)(F)CN3C(=O)CCc3ccccc3)ccc2-c2ccc(NC(=O)[C@@H]3CC(F)(F)CN3C(=O)C[C@H](NC(=O)OC)c3ccccc3)cc21.
What is the InChIKey of methyl N-[(1S)-3-[(2S)-2-[[9,9-dibutyl-7-[[(2S)-4,4-difluoro-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is TZOBMDVXIMWJQB-SVWSIEHRSA-N. The full InChI is InChI=1S/C51H57F4N5O6/c1-4-6-24-49(25-7-5-2)39-26-35(56-46(63)42-29-50(52,53)31-59(42)44(61)23-18-33-14-10-8-11-15-33)19-21-37(39)38-22-20-36(27-40(38)49)57-47(64)43-30-51(54,55)32-60(43)45(62)28-41(58-48(65)66-3)34-16-12-9-13-17-34/h8-17,19-22,26-27,41-43H,4-7,18,23-25,28-32H2,1-3H3,(H,56,63)(H,57,64)(H,58,65)/t41-,42-,43-/m0/s1.
What are the key properties of methyl N-[(1S)-3-[(2S)-2-[[9,9-dibutyl-7-[[(2S)-4,4-difluoro-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
methyl N-[(1S)-3-[(2S)-2-[[9,9-dibutyl-7-[[(2S)-4,4-difluoro-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 912.04 g/mol, XLogP of 9.80, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-3-[(2S)-2-[[9,9-dibutyl-7-[[(2S)-4,4-difluoro-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]fluoren-2-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 155017343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).