N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide

About N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide

N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide (PubChem CID 91284437) has the molecular formula C35H46F2N6O8 and a molecular weight of 716.78 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide.

Molecular Properties

Compound Name	N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide
PubChem CID	91284437
Molecular Formula	C35H46F2N6O8
Molecular Weight	716.78 g/mol
Exact Mass	716.33
IUPAC Name	N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide
SMILES	CCCC=CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O
InChI	InChI=1S/C35H46F2N6O8/c1-5-6-7-12-29(44)39-25(18-22-13-14-23(36)24(37)17-22)31(46)40-26-19-51-35(50)28-11-9-16-43(28)32(47)20(2)38-30(45)21(3)41(4)34(49)27-10-8-15-42(27)33(26)48/h7,12-14,17,20-21,25-28H,5-6,8-11,15-16,18-19H2,1-4H3,(H,38,45)(H,39,44)(H,40,46)/t20-,21-,25-,26-,27-,28-/m0/s1
InChIKey	UVPBASVTDAJGKJ-IRHBLSKMSA-N
XLogP	0.72
TPSA	174.53 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.78
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide?

The IUPAC name of N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide (CID 91284437) is N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide.

What is the SMILES notation for N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide?

The canonical SMILES for N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide is CCCC=CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide?

The InChIKey is UVPBASVTDAJGKJ-IRHBLSKMSA-N. The full InChI is InChI=1S/C35H46F2N6O8/c1-5-6-7-12-29(44)39-25(18-22-13-14-23(36)24(37)17-22)31(46)40-26-19-51-35(50)28-11-9-16-43(28)32(47)20(2)38-30(45)21(3)41(4)34(49)27-10-8-15-42(27)33(26)48/h7,12-14,17,20-21,25-28H,5-6,8-11,15-16,18-19H2,1-4H3,(H,38,45)(H,39,44)(H,40,46)/t20-,21-,25-,26-,27-,28-/m0/s1.

What are the key properties of N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide?

N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide has a molecular weight of 716.78 g/mol, XLogP of 0.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hex-2-enamide is sourced from PubChem (CID 91284437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).