(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

C29H36ClN7O5S — CID 154923258

IUPAC(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
SMILESCC(C)[C@@H]1NC(=O)CN(C(=O)[C@@H]2CCCN2)CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2.Cl
InChIInChI=1S/C29H35N7O5S.ClH/c1-17(2)24-28-34-22(16-42-28)26(39)32-20(13-18-7-4-3-5-8-18)27-33-21(15-41-27)25(38)31-11-12-36(14-23(37)35-24)29(40)19-9-6-10-30-19;/h3-5,7-8,15-17,19-20,24,30H,6,9-14H2,1-2H3,(H,31,38)(H,32,39)(H,35,37);1H/t19-,20-,24-;/m0./s1
InChIKeyBBNHWAIDBFCCAG-GWCCHDLDSA-N
MW630.17 g/mol
LogP2.40
Rot. Bonds4

About (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

(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 (PubChem CID 154923258) has the molecular formula C29H36ClN7O5S and a molecular weight of 630.17 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154923258
Molecular FormulaC29H36ClN7O5S
Molecular Weight630.17 g/mol
Exact Mass629.22
IUPAC Name(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
SMILESCC(C)[C@@H]1NC(=O)CN(C(=O)[C@@H]2CCCN2)CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2.Cl
InChIInChI=1S/C29H35N7O5S.ClH/c1-17(2)24-28-34-22(16-42-28)26(39)32-20(13-18-7-4-3-5-8-18)27-33-21(15-41-27)25(38)31-11-12-36(14-23(37)35-24)29(40)19-9-6-10-30-19;/h3-5,7-8,15-17,19-20,24,30H,6,9-14H2,1-2H3,(H,31,38)(H,32,39)(H,35,37);1H/t19-,20-,24-;/m0./s1
InChIKeyBBNHWAIDBFCCAG-GWCCHDLDSA-N
XLogP2.40
TPSA158.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.17
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 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)-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
(4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-carbonyl]-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione;hydrochloride
CID 154923436
(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-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)-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-(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
(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
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-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-(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1NC(=O)CN(C(=O)[C@@H]2CCCN2)CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2.Cl.
What is the InChIKey of (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?
The InChIKey is BBNHWAIDBFCCAG-GWCCHDLDSA-N. The full InChI is InChI=1S/C29H35N7O5S.ClH/c1-17(2)24-28-34-22(16-42-28)26(39)32-20(13-18-7-4-3-5-8-18)27-33-21(15-41-27)25(38)31-11-12-36(14-23(37)35-24)29(40)19-9-6-10-30-19;/h3-5,7-8,15-17,19-20,24,30H,6,9-14H2,1-2H3,(H,31,38)(H,32,39)(H,35,37);1H/t19-,20-,24-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 630.17 g/mol, XLogP of 2.40, 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-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 is sourced from PubChem (CID 154923258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).