(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

C35H45N7O5S2 — CID 138385648

IUPAC(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
SMILESCC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CCC(=O)N2CCCCCC2)CCCNC(=O)c2csc1n2
InChIInChI=1S/C35H45N7O5S2/c1-23(2)31-35-39-26(21-49-35)32(46)36-15-10-18-42(30(45)14-13-29(44)41-16-8-3-4-9-17-41)20-28(43)37-25(19-24-11-6-5-7-12-24)34-38-27(22-48-34)33(47)40-31/h5-7,11-12,21-23,25,31H,3-4,8-10,13-20H2,1-2H3,(H,36,46)(H,37,43)(H,40,47)/t25-,31-/m0/s1
InChIKeyPXKDXHIRLFQGDC-FKAPRUDGSA-N
MW707.92 g/mol
LogP4.27
Rot. Bonds6

About (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

(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 (PubChem CID 138385648) has the molecular formula C35H45N7O5S2 and a molecular weight of 707.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138385648
Molecular FormulaC35H45N7O5S2
Molecular Weight707.92 g/mol
Exact Mass707.29
IUPAC Name(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
SMILESCC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CCC(=O)N2CCCCCC2)CCCNC(=O)c2csc1n2
InChIInChI=1S/C35H45N7O5S2/c1-23(2)31-35-39-26(21-49-35)32(46)36-15-10-18-42(30(45)14-13-29(44)41-16-8-3-4-9-17-41)20-28(43)37-25(19-24-11-6-5-7-12-24)34-38-27(22-48-34)33(47)40-31/h5-7,11-12,21-23,25,31H,3-4,8-10,13-20H2,1-2H3,(H,36,46)(H,37,43)(H,40,47)/t25-,31-/m0/s1
InChIKeyPXKDXHIRLFQGDC-FKAPRUDGSA-N
XLogP4.27
TPSA153.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.92
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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-[3-(2-oxopiperidin-1-yl)propanoyl]-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 138383787
(4S,18S)-18-benzyl-14-[3-(2-oxo-1-pyridinyl)propanoyl]-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 138382193
(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
(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,18S)-18-benzyl-4-propan-2-yl-14-[3-(tetrazol-1-yl)propanoyl]-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 138379291
(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-[(2S)-2-(methylamino)propanoyl]-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 171149495
(4S)-14-[(2S)-2-aminobutanoyl]-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;hydrochloride
CID 154922058
(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,18S)-18-benzyl-14-(1H-imidazole-2-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
CID 138384846
(4S,18S)-18-benzyl-14-[1-(2-methoxyethyl)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
CID 138378274

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CCC(=O)N2CCCCCC2)CCCNC(=O)c2csc1n2.
What is the InChIKey of (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?
The InChIKey is PXKDXHIRLFQGDC-FKAPRUDGSA-N. The full InChI is InChI=1S/C35H45N7O5S2/c1-23(2)31-35-39-26(21-49-35)32(46)36-15-10-18-42(30(45)14-13-29(44)41-16-8-3-4-9-17-41)20-28(43)37-25(19-24-11-6-5-7-12-24)34-38-27(22-48-34)33(47)40-31/h5-7,11-12,21-23,25,31H,3-4,8-10,13-20H2,1-2H3,(H,36,46)(H,37,43)(H,40,47)/t25-,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 707.92 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138385648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).