tert-butyl (2S)-3-methyl-2-[[10-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]butanoate

C28H38N6O8 — CID 10438310

IUPACtert-butyl (2S)-3-methyl-2-[[10-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)c1ncn2c(=O)c3c(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)ncn3c(=O)c12)C(=O)OC(C)(C)C
InChIInChI=1S/C28H38N6O8/c1-13(2)15(25(39)41-27(5,6)7)31-21(35)17-19-23(37)34-12-30-18(20(34)24(38)33(19)11-29-17)22(36)32-16(14(3)4)26(40)42-28(8,9)10/h11-16H,1-10H3,(H,31,35)(H,32,36)/t15-,16-/m0/s1
InChIKeyLOSPDHFFDFXPGR-HOTGVXAUSA-N
MW586.65 g/mol
LogP1.33
Rot. Bonds8

About tert-butyl (2S)-3-methyl-2-[[10-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]butanoate

tert-butyl (2S)-3-methyl-2-[[10-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]butanoate (PubChem CID 10438310) has the molecular formula C28H38N6O8 and a molecular weight of 586.65 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[[10-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[[10-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]butanoate
PubChem CID10438310
Molecular FormulaC28H38N6O8
Molecular Weight586.65 g/mol
Exact Mass586.28
IUPAC Nametert-butyl (2S)-3-methyl-2-[[10-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)c1ncn2c(=O)c3c(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)ncn3c(=O)c12)C(=O)OC(C)(C)C
InChIInChI=1S/C28H38N6O8/c1-13(2)15(25(39)41-27(5,6)7)31-21(35)17-19-23(37)34-12-30-18(20(34)24(38)33(19)11-29-17)22(36)32-16(14(3)4)26(40)42-28(8,9)10/h11-16H,1-10H3,(H,31,35)(H,32,36)/t15-,16-/m0/s1
InChIKeyLOSPDHFFDFXPGR-HOTGVXAUSA-N
XLogP1.33
TPSA179.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.65
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (2S)-3-methyl-2-[[10-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[[10-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[[10-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]butanoate (CID 10438310) is tert-butyl (2S)-3-methyl-2-[[10-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[[10-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[[10-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]butanoate is CC(C)[C@H](NC(=O)c1ncn2c(=O)c3c(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)ncn3c(=O)c12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[[10-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]butanoate?
The InChIKey is LOSPDHFFDFXPGR-HOTGVXAUSA-N. The full InChI is InChI=1S/C28H38N6O8/c1-13(2)15(25(39)41-27(5,6)7)31-21(35)17-19-23(37)34-12-30-18(20(34)24(38)33(19)11-29-17)22(36)32-16(14(3)4)26(40)42-28(8,9)10/h11-16H,1-10H3,(H,31,35)(H,32,36)/t15-,16-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[[10-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]butanoate?
tert-butyl (2S)-3-methyl-2-[[10-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]butanoate has a molecular weight of 586.65 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[[10-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]butanoate is sourced from PubChem (CID 10438310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).