(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
C29H38ClN7O4S2 — CID 154922058
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(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
SMILESCC[C@H](N)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)C(Cc2ccccc2)NC(=O)C1.Cl
InChIInChI=1S/C29H37N7O4S2.ClH/c1-4-19(30)29(40)36-12-8-11-31-25(38)21-15-42-28(34-21)24(17(2)3)35-26(39)22-16-41-27(33-22)20(32-23(37)14-36)13-18-9-6-5-7-10-18;/h5-7,9-10,15-17,19-20,24H,4,8,11-14,30H2,1-3H3,(H,31,38)(H,32,37)(H,35,39);1H/t19-,20?,24-;/m0./s1
InChIKeyZBUYIQBMFKHUEM-OICISDGESA-N
MW648.26 g/mol
LogP3.25
Rot. Bonds5
About (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
(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 (PubChem CID 154922058) has the molecular formula C29H38ClN7O4S2 and a molecular weight of 648.26 g/mol. Its IUPAC name is (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.
Molecular Properties
| Compound Name | (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 |
|---|---|
| PubChem CID | 154922058 |
| Molecular Formula | C29H38ClN7O4S2 |
| Molecular Weight | 648.26 g/mol |
| Exact Mass | 647.21 |
| IUPAC Name | (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 |
| SMILES | CC[C@H](N)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)C(Cc2ccccc2)NC(=O)C1.Cl |
| InChI | InChI=1S/C29H37N7O4S2.ClH/c1-4-19(30)29(40)36-12-8-11-31-25(38)21-15-42-28(34-21)24(17(2)3)35-26(39)22-16-41-27(33-22)20(32-23(37)14-36)13-18-9-6-5-7-10-18;/h5-7,9-10,15-17,19-20,24H,4,8,11-14,30H2,1-3H3,(H,31,38)(H,32,37)(H,35,39);1H/t19-,20?,24-;/m0./s1 |
| InChIKey | ZBUYIQBMFKHUEM-OICISDGESA-N |
| XLogP | 3.25 |
| TPSA | 159.41 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 43 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 648.26 |
| LogP ≤ 5 | 3.25 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](N)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)C(Cc2ccccc2)NC(=O)C1.Cl.
What is the InChIKey of (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?
The InChIKey is ZBUYIQBMFKHUEM-OICISDGESA-N. The full InChI is InChI=1S/C29H37N7O4S2.ClH/c1-4-19(30)29(40)36-12-8-11-31-25(38)21-15-42-28(34-21)24(17(2)3)35-26(39)22-16-41-27(33-22)20(32-23(37)14-36)13-18-9-6-5-7-10-18;/h5-7,9-10,15-17,19-20,24H,4,8,11-14,30H2,1-3H3,(H,31,38)(H,32,37)(H,35,39);1H/t19-,20?,24-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 648.26 g/mol, XLogP of 3.25, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154922058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 154922058 — identifiers, structure, computed properties (public domain)
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