(10S,13S,16R)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide

C32H37N5O8S — CID 166622620

IUPAC(10S,13S,16R)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
SMILESCC(C)[C@@H]1NC(=O)c2cc(ccc2O)Oc2ccc(cc2)C[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C32H37N5O8S/c1-18(2)28-32(42)35-19(3)29(39)36-26(31(41)34-15-14-20-6-11-24(12-7-20)46(33,43)44)16-21-4-8-22(9-5-21)45-23-10-13-27(38)25(17-23)30(40)37-28/h4-13,17-19,26,28,38H,14-16H2,1-3H3,(H,34,41)(H,35,42)(H,36,39)(H,37,40)(H2,33,43,44)/t19-,26+,28-/m0/s1
InChIKeyWMOWNCPSDSUISK-QBLOJZIGSA-N
MW651.74 g/mol
LogP1.49
Rot. Bonds6

About (10S,13S,16R)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide

(10S,13S,16R)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide (PubChem CID 166622620) has the molecular formula C32H37N5O8S and a molecular weight of 651.74 g/mol. Its IUPAC name is (10S,13S,16R)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide.

Molecular Properties

Compound Name(10S,13S,16R)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
PubChem CID166622620
Molecular FormulaC32H37N5O8S
Molecular Weight651.74 g/mol
Exact Mass651.24
IUPAC Name(10S,13S,16R)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
SMILESCC(C)[C@@H]1NC(=O)c2cc(ccc2O)Oc2ccc(cc2)C[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C32H37N5O8S/c1-18(2)28-32(42)35-19(3)29(39)36-26(31(41)34-15-14-20-6-11-24(12-7-20)46(33,43)44)16-21-4-8-22(9-5-21)45-23-10-13-27(38)25(17-23)30(40)37-28/h4-13,17-19,26,28,38H,14-16H2,1-3H3,(H,34,41)(H,35,42)(H,36,39)(H,37,40)(H2,33,43,44)/t19-,26+,28-/m0/s1
InChIKeyWMOWNCPSDSUISK-QBLOJZIGSA-N
XLogP1.49
TPSA206.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.74
LogP ≤ 51.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze (10S,13S,16R)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide with MolForge

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Related Compounds

(10S,13S,16S)-N-[(3-cyanophenyl)methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
CID 166621923
(10S,13S,16S)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-(1,3-thiazol-4-ylmethyl)-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
CID 166618614
(10S,13S,16S)-6-hydroxy-10-[(1R)-1-hydroxyethyl]-13-methyl-N-(2-morpholin-4-ylethyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
CID 166614417
(10S,13S,16S)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
CID 166622253
(10S,13S,16S)-6-hydroxy-13-methyl-10-propan-2-yl-16-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-8,11,14-trione
CID 166615579
(10R,13S,16S)-10-benzyl-N-[2-(methanesulfonamido)ethyl]-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide
CID 131893377
(6R,12S,15S,18S)-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
CID 131946505
(4S,7R,10S,14S)-10-(2-amino-2-oxoethyl)-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
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3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]oxolane-2-carboxamide
CID 81425700
(7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133067663
N-[2-(4-chlorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690401
N-[2-(4-sulfamoylphenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (10S,13S,16R)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide?
The IUPAC name of (10S,13S,16R)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide (CID 166622620) is (10S,13S,16R)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide.
What is the SMILES notation for (10S,13S,16R)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide?
The canonical SMILES for (10S,13S,16R)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide is CC(C)[C@@H]1NC(=O)c2cc(ccc2O)Oc2ccc(cc2)C[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (10S,13S,16R)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide?
The InChIKey is WMOWNCPSDSUISK-QBLOJZIGSA-N. The full InChI is InChI=1S/C32H37N5O8S/c1-18(2)28-32(42)35-19(3)29(39)36-26(31(41)34-15-14-20-6-11-24(12-7-20)46(33,43)44)16-21-4-8-22(9-5-21)45-23-10-13-27(38)25(17-23)30(40)37-28/h4-13,17-19,26,28,38H,14-16H2,1-3H3,(H,34,41)(H,35,42)(H,36,39)(H,37,40)(H2,33,43,44)/t19-,26+,28-/m0/s1.
What are the key properties of (10S,13S,16R)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide?
(10S,13S,16R)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide has a molecular weight of 651.74 g/mol, XLogP of 1.49, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,16R)-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide is sourced from PubChem (CID 166622620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).