(2S)-N-[(2S,5S)-2-tert-butyl-10-(3,5-difluorophenyl)-10-hydroxy-12-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4-oxo-14-oxa-3,13-diazabicyclo[9.2.1]tetradeca-1(13),11-dien-5-yl]-2-hydroxy-3-methylbutanamide

C30H38F2N4O7 — CID 146048422

IUPAC(2S)-N-[(2S,5S)-2-tert-butyl-10-(3,5-difluorophenyl)-10-hydroxy-12-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4-oxo-14-oxa-3,13-diazabicyclo[9.2.1]tetradeca-1(13),11-dien-5-yl]-2-hydroxy-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)N[C@H]1CCCCC(O)(c2cc(F)cc(F)c2)c2oc(nc2-c2nc(CO)co2)[C@H](C(C)(C)C)NC1=O
InChIInChI=1S/C30H38F2N4O7/c1-15(2)22(38)26(40)34-20-8-6-7-9-30(41,16-10-17(31)12-18(32)11-16)24-21(27-33-19(13-37)14-42-27)35-28(43-24)23(29(3,4)5)36-25(20)39/h10-12,14-15,20,22-23,37-38,41H,6-9,13H2,1-5H3,(H,34,40)(H,36,39)/t20-,22-,23+,30?/m0/s1
InChIKeyZSUGMTADEGRNNI-AVKCZOBUSA-N
MW604.65 g/mol
LogP3.62
Rot. Bonds6

About (2S)-N-[(2S,5S)-2-tert-butyl-10-(3,5-difluorophenyl)-10-hydroxy-12-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4-oxo-14-oxa-3,13-diazabicyclo[9.2.1]tetradeca-1(13),11-dien-5-yl]-2-hydroxy-3-methylbutanamide

(2S)-N-[(2S,5S)-2-tert-butyl-10-(3,5-difluorophenyl)-10-hydroxy-12-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4-oxo-14-oxa-3,13-diazabicyclo[9.2.1]tetradeca-1(13),11-dien-5-yl]-2-hydroxy-3-methylbutanamide (PubChem CID 146048422) has the molecular formula C30H38F2N4O7 and a molecular weight of 604.65 g/mol. Its IUPAC name is (2S)-N-[(2S,5S)-2-tert-butyl-10-(3,5-difluorophenyl)-10-hydroxy-12-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4-oxo-14-oxa-3,13-diazabicyclo[9.2.1]tetradeca-1(13),11-dien-5-yl]-2-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,5S)-2-tert-butyl-10-(3,5-difluorophenyl)-10-hydroxy-12-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4-oxo-14-oxa-3,13-diazabicyclo[9.2.1]tetradeca-1(13),11-dien-5-yl]-2-hydroxy-3-methylbutanamide
PubChem CID146048422
Molecular FormulaC30H38F2N4O7
Molecular Weight604.65 g/mol
Exact Mass604.27
IUPAC Name(2S)-N-[(2S,5S)-2-tert-butyl-10-(3,5-difluorophenyl)-10-hydroxy-12-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4-oxo-14-oxa-3,13-diazabicyclo[9.2.1]tetradeca-1(13),11-dien-5-yl]-2-hydroxy-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)N[C@H]1CCCCC(O)(c2cc(F)cc(F)c2)c2oc(nc2-c2nc(CO)co2)[C@H](C(C)(C)C)NC1=O
InChIInChI=1S/C30H38F2N4O7/c1-15(2)22(38)26(40)34-20-8-6-7-9-30(41,16-10-17(31)12-18(32)11-16)24-21(27-33-19(13-37)14-42-27)35-28(43-24)23(29(3,4)5)36-25(20)39/h10-12,14-15,20,22-23,37-38,41H,6-9,13H2,1-5H3,(H,34,40)(H,36,39)/t20-,22-,23+,30?/m0/s1
InChIKeyZSUGMTADEGRNNI-AVKCZOBUSA-N
XLogP3.62
TPSA170.95 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.65
LogP ≤ 53.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[(2S,5S)-2-tert-butyl-10-(3,5-difluorophenyl)-10-hydroxy-12-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4-oxo-14-oxa-3,13-diazabicyclo[9.2.1]tetradeca-1(13),11-dien-5-yl]-2-hydroxy-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,5S)-2-tert-butyl-10-(3,5-difluorophenyl)-10-hydroxy-12-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4-oxo-14-oxa-3,13-diazabicyclo[9.2.1]tetradeca-1(13),11-dien-5-yl]-2-hydroxy-3-methylbutanamide?
The IUPAC name of (2S)-N-[(2S,5S)-2-tert-butyl-10-(3,5-difluorophenyl)-10-hydroxy-12-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4-oxo-14-oxa-3,13-diazabicyclo[9.2.1]tetradeca-1(13),11-dien-5-yl]-2-hydroxy-3-methylbutanamide (CID 146048422) is (2S)-N-[(2S,5S)-2-tert-butyl-10-(3,5-difluorophenyl)-10-hydroxy-12-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4-oxo-14-oxa-3,13-diazabicyclo[9.2.1]tetradeca-1(13),11-dien-5-yl]-2-hydroxy-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(2S,5S)-2-tert-butyl-10-(3,5-difluorophenyl)-10-hydroxy-12-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4-oxo-14-oxa-3,13-diazabicyclo[9.2.1]tetradeca-1(13),11-dien-5-yl]-2-hydroxy-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(2S,5S)-2-tert-butyl-10-(3,5-difluorophenyl)-10-hydroxy-12-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4-oxo-14-oxa-3,13-diazabicyclo[9.2.1]tetradeca-1(13),11-dien-5-yl]-2-hydroxy-3-methylbutanamide is CC(C)[C@H](O)C(=O)N[C@H]1CCCCC(O)(c2cc(F)cc(F)c2)c2oc(nc2-c2nc(CO)co2)[C@H](C(C)(C)C)NC1=O.
What is the InChIKey of (2S)-N-[(2S,5S)-2-tert-butyl-10-(3,5-difluorophenyl)-10-hydroxy-12-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4-oxo-14-oxa-3,13-diazabicyclo[9.2.1]tetradeca-1(13),11-dien-5-yl]-2-hydroxy-3-methylbutanamide?
The InChIKey is ZSUGMTADEGRNNI-AVKCZOBUSA-N. The full InChI is InChI=1S/C30H38F2N4O7/c1-15(2)22(38)26(40)34-20-8-6-7-9-30(41,16-10-17(31)12-18(32)11-16)24-21(27-33-19(13-37)14-42-27)35-28(43-24)23(29(3,4)5)36-25(20)39/h10-12,14-15,20,22-23,37-38,41H,6-9,13H2,1-5H3,(H,34,40)(H,36,39)/t20-,22-,23+,30?/m0/s1.
What are the key properties of (2S)-N-[(2S,5S)-2-tert-butyl-10-(3,5-difluorophenyl)-10-hydroxy-12-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4-oxo-14-oxa-3,13-diazabicyclo[9.2.1]tetradeca-1(13),11-dien-5-yl]-2-hydroxy-3-methylbutanamide?
(2S)-N-[(2S,5S)-2-tert-butyl-10-(3,5-difluorophenyl)-10-hydroxy-12-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4-oxo-14-oxa-3,13-diazabicyclo[9.2.1]tetradeca-1(13),11-dien-5-yl]-2-hydroxy-3-methylbutanamide has a molecular weight of 604.65 g/mol, XLogP of 3.62, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,5S)-2-tert-butyl-10-(3,5-difluorophenyl)-10-hydroxy-12-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4-oxo-14-oxa-3,13-diazabicyclo[9.2.1]tetradeca-1(13),11-dien-5-yl]-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 146048422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).