(19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione

C34H45N7O5S — CID 154921692

IUPAC(19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione
SMILESCc1oc2nc1C(=O)NC(C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)CN1CCCCC1)CCCC(=O)N[C@H]2Cc1ccccc1
InChIInChI=1S/C34H45N7O5S/c1-22(2)29-34-37-26(21-47-34)31(44)35-14-18-41(28(43)20-40-15-8-5-9-16-40)17-10-13-27(42)36-25(19-24-11-6-4-7-12-24)33-39-30(23(3)46-33)32(45)38-29/h4,6-7,11-12,21-22,25,29H,5,8-10,13-20H2,1-3H3,(H,35,44)(H,36,42)(H,38,45)/t25-,29?/m0/s1
InChIKeyABAAVYABXMLKMJ-GMMLNUAGSA-N
MW663.85 g/mol
LogP3.80
Rot. Bonds5

About (19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione

(19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione (PubChem CID 154921692) has the molecular formula C34H45N7O5S and a molecular weight of 663.85 g/mol. Its IUPAC name is (19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione.

Molecular Properties

Compound Name(19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione
PubChem CID154921692
Molecular FormulaC34H45N7O5S
Molecular Weight663.85 g/mol
Exact Mass663.32
IUPAC Name(19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione
SMILESCc1oc2nc1C(=O)NC(C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)CN1CCCCC1)CCCC(=O)N[C@H]2Cc1ccccc1
InChIInChI=1S/C34H45N7O5S/c1-22(2)29-34-37-26(21-47-34)31(44)35-14-18-41(28(43)20-40-15-8-5-9-16-40)17-10-13-27(42)36-25(19-24-11-6-4-7-12-24)33-39-30(23(3)46-33)32(45)38-29/h4,6-7,11-12,21-22,25,29H,5,8-10,13-20H2,1-3H3,(H,35,44)(H,36,42)(H,38,45)/t25-,29?/m0/s1
InChIKeyABAAVYABXMLKMJ-GMMLNUAGSA-N
XLogP3.80
TPSA149.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.85
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,19S)-19-benzyl-13-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-22-methyl-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione
CID 139598730
(4S,19S)-19-benzyl-22-methyl-4-propan-2-yl-13-[2-(tetrazol-1-yl)acetyl]-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione
CID 138384506
N-[3-[(4S,19S)-19-benzyl-22-methyl-2,9,17-trioxo-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraen-13-yl]-3-oxopropyl]acetamide
CID 138385363
(4S,19S)-19-benzyl-22-methyl-13-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione
CID 138810443
(4S,19S)-19-benzyl-13-[2-[2-methoxyethyl(methyl)amino]acetyl]-22-methyl-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione
CID 138381779
(19S)-19-benzyl-22-methyl-13-[(2S,5S)-5-methylpyrrolidine-2-carbonyl]-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione;hydrochloride
CID 154922414
(4S,18S)-14-[4-(azepan-1-yl)-4-oxobutanoyl]-18-benzyl-4-propan-2-yl-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
CID 138385648
(4S,20S)-4-benzyl-20-(2-methylpropyl)-14-(2-morpholin-4-ylacetyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione
CID 138380989
(4S,18S)-14-acetyl-18-benzyl-4-propan-2-yl-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
CID 138386463
(4S,18S)-18-benzyl-14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-4-propan-2-yl-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
CID 138382143
(4S)-18-benzyl-14-(piperidine-4-carbonyl)-4-propan-2-yl-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 154923851
(4S,18S)-18-benzyl-14-(2-ethoxyacetyl)-4-propan-2-yl-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
CID 138381734

Frequently Asked Questions

What is the IUPAC name of (19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione?
The IUPAC name of (19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione (CID 154921692) is (19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione.
What is the SMILES notation for (19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione?
The canonical SMILES for (19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione is Cc1oc2nc1C(=O)NC(C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)CN1CCCCC1)CCCC(=O)N[C@H]2Cc1ccccc1.
What is the InChIKey of (19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione?
The InChIKey is ABAAVYABXMLKMJ-GMMLNUAGSA-N. The full InChI is InChI=1S/C34H45N7O5S/c1-22(2)29-34-37-26(21-47-34)31(44)35-14-18-41(28(43)20-40-15-8-5-9-16-40)17-10-13-27(42)36-25(19-24-11-6-4-7-12-24)33-39-30(23(3)46-33)32(45)38-29/h4,6-7,11-12,21-22,25,29H,5,8-10,13-20H2,1-3H3,(H,35,44)(H,36,42)(H,38,45)/t25-,29?/m0/s1.
What are the key properties of (19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione?
(19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione has a molecular weight of 663.85 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione is sourced from PubChem (CID 154921692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).