2-[15-[(3S)-3-aminobutyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid

C23H26N6O7S2 — CID 138455093

IUPAC2-[15-[(3S)-3-aminobutyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@H](N)CCC12CC(=O)NC3(CC3)C(=O)CC(=O)NCc3nc(cs3)C(O)(O1)C(c1nc(C(=O)O)cs1)=N2
InChIInChI=1S/C23H26N6O7S2/c1-11(24)2-3-22-7-16(32)28-21(4-5-21)14(30)6-15(31)25-8-17-27-13(10-37-17)23(35,36-22)18(29-22)19-26-12(9-38-19)20(33)34/h9-11,35H,2-8,24H2,1H3,(H,25,31)(H,28,32)(H,33,34)/t11-,22?,23?/m0/s1
InChIKeyMDEKQWNCBWBKOF-IWPGVPJESA-N
MW562.63 g/mol
LogP0.41
Rot. Bonds5

About 2-[15-[(3S)-3-aminobutyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid

2-[15-[(3S)-3-aminobutyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 138455093) has the molecular formula C23H26N6O7S2 and a molecular weight of 562.63 g/mol. Its IUPAC name is 2-[15-[(3S)-3-aminobutyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[15-[(3S)-3-aminobutyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID138455093
Molecular FormulaC23H26N6O7S2
Molecular Weight562.63 g/mol
Exact Mass562.13
IUPAC Name2-[15-[(3S)-3-aminobutyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@H](N)CCC12CC(=O)NC3(CC3)C(=O)CC(=O)NCc3nc(cs3)C(O)(O1)C(c1nc(C(=O)O)cs1)=N2
InChIInChI=1S/C23H26N6O7S2/c1-11(24)2-3-22-7-16(32)28-21(4-5-21)14(30)6-15(31)25-8-17-27-13(10-37-17)23(35,36-22)18(29-22)19-26-12(9-38-19)20(33)34/h9-11,35H,2-8,24H2,1H3,(H,25,31)(H,28,32)(H,33,34)/t11-,22?,23?/m0/s1
InChIKeyMDEKQWNCBWBKOF-IWPGVPJESA-N
XLogP0.41
TPSA206.19 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 50.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[15-[(3S)-3-aminobutyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[15-[(3S)-3-aminobutyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[15-[(3S)-3-aminobutyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid (CID 138455093) is 2-[15-[(3S)-3-aminobutyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[15-[(3S)-3-aminobutyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[15-[(3S)-3-aminobutyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid is C[C@H](N)CCC12CC(=O)NC3(CC3)C(=O)CC(=O)NCc3nc(cs3)C(O)(O1)C(c1nc(C(=O)O)cs1)=N2.
What is the InChIKey of 2-[15-[(3S)-3-aminobutyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MDEKQWNCBWBKOF-IWPGVPJESA-N. The full InChI is InChI=1S/C23H26N6O7S2/c1-11(24)2-3-22-7-16(32)28-21(4-5-21)14(30)6-15(31)25-8-17-27-13(10-37-17)23(35,36-22)18(29-22)19-26-12(9-38-19)20(33)34/h9-11,35H,2-8,24H2,1H3,(H,25,31)(H,28,32)(H,33,34)/t11-,22?,23?/m0/s1.
What are the key properties of 2-[15-[(3S)-3-aminobutyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid?
2-[15-[(3S)-3-aminobutyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 562.63 g/mol, XLogP of 0.41, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[15-[(3S)-3-aminobutyl]-1-hydroxy-8,10,13-trioxospiro[18-oxa-4-thia-7,12,16,19-tetrazatricyclo[13.2.1.12,5]nonadeca-2,5(19),16-triene-11,1'-cyclopropane]-17-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 138455093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).