9H-fluoren-9-ylmethyl N-[(1S)-2-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate

C46H51F2N5O5 — CID 154618249

IUPAC9H-fluoren-9-ylmethyl N-[(1S)-2-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C2CCC(F)(F)CC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C46H51F2N5O5/c1-2-41(54)50-40(44(56)53-26-24-52(25-27-53)29-32-10-4-3-5-11-32)28-31-16-18-34(19-17-31)49-43(55)42(33-20-22-46(47,48)23-21-33)51-45(57)58-30-39-37-14-8-6-12-35(37)36-13-7-9-15-38(36)39/h3-19,33,39-40,42H,2,20-30H2,1H3,(H,49,55)(H,50,54)(H,51,57)/t40-,42+/m1/s1
InChIKeyGBVXLRXCAZJJLE-AYTHJNNVSA-N
MW791.94 g/mol
LogP7.14
Rot. Bonds13

About 9H-fluoren-9-ylmethyl N-[(1S)-2-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate

9H-fluoren-9-ylmethyl N-[(1S)-2-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate (PubChem CID 154618249) has the molecular formula C46H51F2N5O5 and a molecular weight of 791.94 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(1S)-2-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(1S)-2-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate
PubChem CID154618249
Molecular FormulaC46H51F2N5O5
Molecular Weight791.94 g/mol
Exact Mass791.39
IUPAC Name9H-fluoren-9-ylmethyl N-[(1S)-2-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C2CCC(F)(F)CC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C46H51F2N5O5/c1-2-41(54)50-40(44(56)53-26-24-52(25-27-53)29-32-10-4-3-5-11-32)28-31-16-18-34(19-17-31)49-43(55)42(33-20-22-46(47,48)23-21-33)51-45(57)58-30-39-37-14-8-6-12-35(37)36-13-7-9-15-38(36)39/h3-19,33,39-40,42H,2,20-30H2,1H3,(H,49,55)(H,50,54)(H,51,57)/t40-,42+/m1/s1
InChIKeyGBVXLRXCAZJJLE-AYTHJNNVSA-N
XLogP7.14
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.94
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(1S)-2-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(1S)-2-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate (CID 154618249) is 9H-fluoren-9-ylmethyl N-[(1S)-2-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(1S)-2-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(1S)-2-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C2CCC(F)(F)CC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(1S)-2-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate?
The InChIKey is GBVXLRXCAZJJLE-AYTHJNNVSA-N. The full InChI is InChI=1S/C46H51F2N5O5/c1-2-41(54)50-40(44(56)53-26-24-52(25-27-53)29-32-10-4-3-5-11-32)28-31-16-18-34(19-17-31)49-43(55)42(33-20-22-46(47,48)23-21-33)51-45(57)58-30-39-37-14-8-6-12-35(37)36-13-7-9-15-38(36)39/h3-19,33,39-40,42H,2,20-30H2,1H3,(H,49,55)(H,50,54)(H,51,57)/t40-,42+/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(1S)-2-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate?
9H-fluoren-9-ylmethyl N-[(1S)-2-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate has a molecular weight of 791.94 g/mol, XLogP of 7.14, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(1S)-2-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 154618249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).