acetic acid;8-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione

C26H37N5O7S — CID 163340956

IUPACacetic acid;8-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
SMILESCC(=O)O.COc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1csc([C@@H](N)CC(C)C)n1)CCCNC2=O
InChIInChI=1S/C24H33N5O5S.C2H4O2/c1-15(2)11-18(25)23-28-19(14-35-23)24(32)29-9-4-7-27-22(31)17-6-5-16(33-3)12-20(17)34-10-8-26-21(30)13-29;1-2(3)4/h5-6,12,14-15,18H,4,7-11,13,25H2,1-3H3,(H,26,30)(H,27,31);1H3,(H,3,4)/t18-;/m0./s1
InChIKeyXMIAHQKWQMWQBM-FERBBOLQSA-N
MW563.68 g/mol
LogP2.06
Rot. Bonds5

About acetic acid;8-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione

acetic acid;8-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione (PubChem CID 163340956) has the molecular formula C26H37N5O7S and a molecular weight of 563.68 g/mol. Its IUPAC name is acetic acid;8-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione.

Molecular Properties

Compound Nameacetic acid;8-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
PubChem CID163340956
Molecular FormulaC26H37N5O7S
Molecular Weight563.68 g/mol
Exact Mass563.24
IUPAC Nameacetic acid;8-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
SMILESCC(=O)O.COc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1csc([C@@H](N)CC(C)C)n1)CCCNC2=O
InChIInChI=1S/C24H33N5O5S.C2H4O2/c1-15(2)11-18(25)23-28-19(14-35-23)24(32)29-9-4-7-27-22(31)17-6-5-16(33-3)12-20(17)34-10-8-26-21(30)13-29;1-2(3)4/h5-6,12,14-15,18H,4,7-11,13,25H2,1-3H3,(H,26,30)(H,27,31);1H3,(H,3,4)/t18-;/m0./s1
InChIKeyXMIAHQKWQMWQBM-FERBBOLQSA-N
XLogP2.06
TPSA173.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze acetic acid;8-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;8-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
The IUPAC name of acetic acid;8-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione (CID 163340956) is acetic acid;8-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione.
What is the SMILES notation for acetic acid;8-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
The canonical SMILES for acetic acid;8-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione is CC(=O)O.COc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1csc([C@@H](N)CC(C)C)n1)CCCNC2=O.
What is the InChIKey of acetic acid;8-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
The InChIKey is XMIAHQKWQMWQBM-FERBBOLQSA-N. The full InChI is InChI=1S/C24H33N5O5S.C2H4O2/c1-15(2)11-18(25)23-28-19(14-35-23)24(32)29-9-4-7-27-22(31)17-6-5-16(33-3)12-20(17)34-10-8-26-21(30)13-29;1-2(3)4/h5-6,12,14-15,18H,4,7-11,13,25H2,1-3H3,(H,26,30)(H,27,31);1H3,(H,3,4)/t18-;/m0./s1.
What are the key properties of acetic acid;8-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
acetic acid;8-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione has a molecular weight of 563.68 g/mol, XLogP of 2.06, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;8-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione is sourced from PubChem (CID 163340956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).