[(2R,3S)-2,12-bis(butanoylamino)-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] butanoate

C40H56F2N2O7 — CID 58076017

IUPAC[(2R,3S)-2,12-bis(butanoylamino)-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] butanoate
SMILESCCCC(=O)NC(CC(=O)CCC(C)(C)CCC(=O)[C@@H](OC(=O)CCC)[C@@H](COCc1ccccc1)NC(=O)CCC)Cc1cc(F)ccc1F
InChIInChI=1S/C40H56F2N2O7/c1-6-12-36(47)43-31(24-29-23-30(41)17-18-33(29)42)25-32(45)19-21-40(4,5)22-20-35(46)39(51-38(49)14-8-3)34(44-37(48)13-7-2)27-50-26-28-15-10-9-11-16-28/h9-11,15-18,23,31,34,39H,6-8,12-14,19-22,24-27H2,1-5H3,(H,43,47)(H,44,48)/t31?,34-,39+/m1/s1
InChIKeyKVZNIYMGAIDOKW-RDTQKVDSSA-N
MW714.89 g/mol
LogP7.12
Rot. Bonds25

About [(2R,3S)-2,12-bis(butanoylamino)-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] butanoate

[(2R,3S)-2,12-bis(butanoylamino)-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] butanoate (PubChem CID 58076017) has the molecular formula C40H56F2N2O7 and a molecular weight of 714.89 g/mol. Its IUPAC name is [(2R,3S)-2,12-bis(butanoylamino)-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] butanoate.

Molecular Properties

Compound Name[(2R,3S)-2,12-bis(butanoylamino)-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] butanoate
PubChem CID58076017
Molecular FormulaC40H56F2N2O7
Molecular Weight714.89 g/mol
Exact Mass714.41
IUPAC Name[(2R,3S)-2,12-bis(butanoylamino)-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] butanoate
SMILESCCCC(=O)NC(CC(=O)CCC(C)(C)CCC(=O)[C@@H](OC(=O)CCC)[C@@H](COCc1ccccc1)NC(=O)CCC)Cc1cc(F)ccc1F
InChIInChI=1S/C40H56F2N2O7/c1-6-12-36(47)43-31(24-29-23-30(41)17-18-33(29)42)25-32(45)19-21-40(4,5)22-20-35(46)39(51-38(49)14-8-3)34(44-37(48)13-7-2)27-50-26-28-15-10-9-11-16-28/h9-11,15-18,23,31,34,39H,6-8,12-14,19-22,24-27H2,1-5H3,(H,43,47)(H,44,48)/t31?,34-,39+/m1/s1
InChIKeyKVZNIYMGAIDOKW-RDTQKVDSSA-N
XLogP7.12
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.89
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2,12-bis(butanoylamino)-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] butanoate?
The IUPAC name of [(2R,3S)-2,12-bis(butanoylamino)-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] butanoate (CID 58076017) is [(2R,3S)-2,12-bis(butanoylamino)-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] butanoate.
What is the SMILES notation for [(2R,3S)-2,12-bis(butanoylamino)-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] butanoate?
The canonical SMILES for [(2R,3S)-2,12-bis(butanoylamino)-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] butanoate is CCCC(=O)NC(CC(=O)CCC(C)(C)CCC(=O)[C@@H](OC(=O)CCC)[C@@H](COCc1ccccc1)NC(=O)CCC)Cc1cc(F)ccc1F.
What is the InChIKey of [(2R,3S)-2,12-bis(butanoylamino)-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] butanoate?
The InChIKey is KVZNIYMGAIDOKW-RDTQKVDSSA-N. The full InChI is InChI=1S/C40H56F2N2O7/c1-6-12-36(47)43-31(24-29-23-30(41)17-18-33(29)42)25-32(45)19-21-40(4,5)22-20-35(46)39(51-38(49)14-8-3)34(44-37(48)13-7-2)27-50-26-28-15-10-9-11-16-28/h9-11,15-18,23,31,34,39H,6-8,12-14,19-22,24-27H2,1-5H3,(H,43,47)(H,44,48)/t31?,34-,39+/m1/s1.
What are the key properties of [(2R,3S)-2,12-bis(butanoylamino)-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] butanoate?
[(2R,3S)-2,12-bis(butanoylamino)-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] butanoate has a molecular weight of 714.89 g/mol, XLogP of 7.12, 25 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2,12-bis(butanoylamino)-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-3-yl] butanoate is sourced from PubChem (CID 58076017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).