(2R)-4-(2,5-dichlorophenyl)-2-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]-4-oxo-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]butanamide

C39H43BCl2N2O5 — CID 163477478

IUPAC(2R)-4-(2,5-dichlorophenyl)-2-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]-4-oxo-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]butanamide
SMILESC=CC(=O)N(C)c1cccc(C[C@H](CC(=O)c2cc(Cl)ccc2Cl)C(=O)N[C@@H](Cc2ccccc2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c1
InChIInChI=1S/C39H43BCl2N2O5/c1-6-36(46)44(5)29-14-10-13-25(18-29)17-26(20-32(45)30-23-28(41)15-16-31(30)42)37(47)43-35(19-24-11-8-7-9-12-24)40-48-34-22-27-21-33(38(27,2)3)39(34,4)49-40/h6-16,18,23,26-27,33-35H,1,17,19-22H2,2-5H3,(H,43,47)/t26-,27+,33+,34-,35+,39+/m1/s1
InChIKeyCCNRNTXOTUTFKK-PIFPSTFWSA-N
MW701.50 g/mol
LogP7.57
Rot. Bonds12

About (2R)-4-(2,5-dichlorophenyl)-2-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]-4-oxo-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]butanamide

(2R)-4-(2,5-dichlorophenyl)-2-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]-4-oxo-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]butanamide (PubChem CID 163477478) has the molecular formula C39H43BCl2N2O5 and a molecular weight of 701.50 g/mol. Its IUPAC name is (2R)-4-(2,5-dichlorophenyl)-2-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]-4-oxo-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]butanamide.

Molecular Properties

Compound Name(2R)-4-(2,5-dichlorophenyl)-2-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]-4-oxo-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]butanamide
PubChem CID163477478
Molecular FormulaC39H43BCl2N2O5
Molecular Weight701.50 g/mol
Exact Mass700.26
IUPAC Name(2R)-4-(2,5-dichlorophenyl)-2-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]-4-oxo-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]butanamide
SMILESC=CC(=O)N(C)c1cccc(C[C@H](CC(=O)c2cc(Cl)ccc2Cl)C(=O)N[C@@H](Cc2ccccc2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c1
InChIInChI=1S/C39H43BCl2N2O5/c1-6-36(46)44(5)29-14-10-13-25(18-29)17-26(20-32(45)30-23-28(41)15-16-31(30)42)37(47)43-35(19-24-11-8-7-9-12-24)40-48-34-22-27-21-33(38(27,2)3)39(34,4)49-40/h6-16,18,23,26-27,33-35H,1,17,19-22H2,2-5H3,(H,43,47)/t26-,27+,33+,34-,35+,39+/m1/s1
InChIKeyCCNRNTXOTUTFKK-PIFPSTFWSA-N
XLogP7.57
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.50
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-4-(2,5-dichlorophenyl)-2-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]-4-oxo-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,5-dichlorophenyl)-2-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]-4-oxo-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]butanamide?
The IUPAC name of (2R)-4-(2,5-dichlorophenyl)-2-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]-4-oxo-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]butanamide (CID 163477478) is (2R)-4-(2,5-dichlorophenyl)-2-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]-4-oxo-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]butanamide.
What is the SMILES notation for (2R)-4-(2,5-dichlorophenyl)-2-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]-4-oxo-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]butanamide?
The canonical SMILES for (2R)-4-(2,5-dichlorophenyl)-2-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]-4-oxo-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]butanamide is C=CC(=O)N(C)c1cccc(C[C@H](CC(=O)c2cc(Cl)ccc2Cl)C(=O)N[C@@H](Cc2ccccc2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c1.
What is the InChIKey of (2R)-4-(2,5-dichlorophenyl)-2-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]-4-oxo-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]butanamide?
The InChIKey is CCNRNTXOTUTFKK-PIFPSTFWSA-N. The full InChI is InChI=1S/C39H43BCl2N2O5/c1-6-36(46)44(5)29-14-10-13-25(18-29)17-26(20-32(45)30-23-28(41)15-16-31(30)42)37(47)43-35(19-24-11-8-7-9-12-24)40-48-34-22-27-21-33(38(27,2)3)39(34,4)49-40/h6-16,18,23,26-27,33-35H,1,17,19-22H2,2-5H3,(H,43,47)/t26-,27+,33+,34-,35+,39+/m1/s1.
What are the key properties of (2R)-4-(2,5-dichlorophenyl)-2-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]-4-oxo-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]butanamide?
(2R)-4-(2,5-dichlorophenyl)-2-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]-4-oxo-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]butanamide has a molecular weight of 701.50 g/mol, XLogP of 7.57, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2,5-dichlorophenyl)-2-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]-4-oxo-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]butanamide is sourced from PubChem (CID 163477478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).