(4S,17S)-4-benzyl-13-[(2S)-2-hydroxypropanoyl]-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione

C27H32N6O6S — CID 138806242

IUPAC(4S,17S)-4-benzyl-13-[(2S)-2-hydroxypropanoyl]-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
SMILESCC(C)[C@@H]1NC(=O)CN(C(=O)[C@H](C)O)CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2
InChIInChI=1S/C27H32N6O6S/c1-15(2)22-26-31-20(14-40-26)24(37)29-18(11-17-7-5-4-6-8-17)25-30-19(13-39-25)23(36)28-9-10-33(12-21(35)32-22)27(38)16(3)34/h4-8,13-16,18,22,34H,9-12H2,1-3H3,(H,28,36)(H,29,37)(H,32,35)/t16-,18-,22-/m0/s1
InChIKeyINNUYVBCGDEAKF-ZJBJCVSYSA-N
MW568.66 g/mol
LogP1.61
Rot. Bonds4

About (4S,17S)-4-benzyl-13-[(2S)-2-hydroxypropanoyl]-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione

(4S,17S)-4-benzyl-13-[(2S)-2-hydroxypropanoyl]-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione (PubChem CID 138806242) has the molecular formula C27H32N6O6S and a molecular weight of 568.66 g/mol. Its IUPAC name is (4S,17S)-4-benzyl-13-[(2S)-2-hydroxypropanoyl]-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione.

Molecular Properties

Compound Name(4S,17S)-4-benzyl-13-[(2S)-2-hydroxypropanoyl]-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
PubChem CID138806242
Molecular FormulaC27H32N6O6S
Molecular Weight568.66 g/mol
Exact Mass568.21
IUPAC Name(4S,17S)-4-benzyl-13-[(2S)-2-hydroxypropanoyl]-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
SMILESCC(C)[C@@H]1NC(=O)CN(C(=O)[C@H](C)O)CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2
InChIInChI=1S/C27H32N6O6S/c1-15(2)22-26-31-20(14-40-26)24(37)29-18(11-17-7-5-4-6-8-17)25-30-19(13-39-25)23(36)28-9-10-33(12-21(35)32-22)27(38)16(3)34/h4-8,13-16,18,22,34H,9-12H2,1-3H3,(H,28,36)(H,29,37)(H,32,35)/t16-,18-,22-/m0/s1
InChIKeyINNUYVBCGDEAKF-ZJBJCVSYSA-N
XLogP1.61
TPSA166.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (4S,17S)-4-benzyl-13-[(2S)-2-hydroxypropanoyl]-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione with MolForge

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Related Compounds

(4S,17S)-13-acetyl-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 138380735
(4S,17S)-13-[(2S)-2-amino-4-methylpentanoyl]-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 138386211
(4S,17S)-4-benzyl-13-[1-(hydroxymethyl)cyclopropanecarbonyl]-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 138387794
(4S,17S)-4-benzyl-13-(2-methylpyrazole-3-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 138380936
N-[2-[(4S,17S)-4-benzyl-2,9,15-trioxo-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-2-oxoethyl]methanesulfonamide
CID 138810239
(4S,17S)-4-benzyl-17-propan-2-yl-13-(pyrazine-2-carbonyl)-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 138383490
(4S,17S)-4-benzyl-17-propan-2-yl-13-[(2S)-pyrrolidine-2-carbonyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;hydrochloride
CID 154923258
(4S,17S)-4-benzyl-13-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 138387366
(4S,17S)-4-benzyl-13-(1-ethylpiperidine-4-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;formic acid
CID 154921804
(4S,17S)-4-benzyl-13-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 138381476
(4S,17S)-4-benzyl-13-[3-(2-ethylimidazol-1-yl)propanoyl]-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 138806188
(4S,17S)-17-benzyl-13-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(2-methylpropyl)-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 137340608

Frequently Asked Questions

What is the IUPAC name of (4S,17S)-4-benzyl-13-[(2S)-2-hydroxypropanoyl]-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?
The IUPAC name of (4S,17S)-4-benzyl-13-[(2S)-2-hydroxypropanoyl]-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione (CID 138806242) is (4S,17S)-4-benzyl-13-[(2S)-2-hydroxypropanoyl]-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione.
What is the SMILES notation for (4S,17S)-4-benzyl-13-[(2S)-2-hydroxypropanoyl]-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?
The canonical SMILES for (4S,17S)-4-benzyl-13-[(2S)-2-hydroxypropanoyl]-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione is CC(C)[C@@H]1NC(=O)CN(C(=O)[C@H](C)O)CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2.
What is the InChIKey of (4S,17S)-4-benzyl-13-[(2S)-2-hydroxypropanoyl]-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?
The InChIKey is INNUYVBCGDEAKF-ZJBJCVSYSA-N. The full InChI is InChI=1S/C27H32N6O6S/c1-15(2)22-26-31-20(14-40-26)24(37)29-18(11-17-7-5-4-6-8-17)25-30-19(13-39-25)23(36)28-9-10-33(12-21(35)32-22)27(38)16(3)34/h4-8,13-16,18,22,34H,9-12H2,1-3H3,(H,28,36)(H,29,37)(H,32,35)/t16-,18-,22-/m0/s1.
What are the key properties of (4S,17S)-4-benzyl-13-[(2S)-2-hydroxypropanoyl]-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?
(4S,17S)-4-benzyl-13-[(2S)-2-hydroxypropanoyl]-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione has a molecular weight of 568.66 g/mol, XLogP of 1.61, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,17S)-4-benzyl-13-[(2S)-2-hydroxypropanoyl]-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione is sourced from PubChem (CID 138806242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).