(4S)-14-[(2R)-2-amino-4-methylpentanoyl]-4-benzyl-20-(2-methylpropyl)-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;hydrochloride
C34H48ClN7O4S2 — CID 154923440
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(4S)-14-[(2R)-2-amino-4-methylpentanoyl]-4-benzyl-20-(2-methylpropyl)-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;hydrochloride
SMILESCC(C)CC1NC(=O)CCCN(C(=O)[C@H](N)CC(C)C)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2.Cl
InChIInChI=1S/C34H47N7O4S2.ClH/c1-21(2)16-24(35)34(45)41-14-8-12-29(42)37-25(17-22(3)4)32-40-28(20-47-32)31(44)38-26(18-23-10-6-5-7-11-23)33-39-27(19-46-33)30(43)36-13-9-15-41;/h5-7,10-11,19-22,24-26H,8-9,12-18,35H2,1-4H3,(H,36,43)(H,37,42)(H,38,44);1H/t24-,25?,26+;/m1./s1
InChIKeyPYSZVKFPINZTHR-DRXAIJSKSA-N
MW718.39 g/mol
LogP5.05
Rot. Bonds7
About (4S)-14-[(2R)-2-amino-4-methylpentanoyl]-4-benzyl-20-(2-methylpropyl)-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;hydrochloride
(4S)-14-[(2R)-2-amino-4-methylpentanoyl]-4-benzyl-20-(2-methylpropyl)-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;hydrochloride (PubChem CID 154923440) has the molecular formula C34H48ClN7O4S2 and a molecular weight of 718.39 g/mol. Its IUPAC name is (4S)-14-[(2R)-2-amino-4-methylpentanoyl]-4-benzyl-20-(2-methylpropyl)-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;hydrochloride.
Molecular Properties
| Compound Name | (4S)-14-[(2R)-2-amino-4-methylpentanoyl]-4-benzyl-20-(2-methylpropyl)-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;hydrochloride |
|---|---|
| PubChem CID | 154923440 |
| Molecular Formula | C34H48ClN7O4S2 |
| Molecular Weight | 718.39 g/mol |
| Exact Mass | 717.29 |
| IUPAC Name | (4S)-14-[(2R)-2-amino-4-methylpentanoyl]-4-benzyl-20-(2-methylpropyl)-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;hydrochloride |
| SMILES | CC(C)CC1NC(=O)CCCN(C(=O)[C@H](N)CC(C)C)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2.Cl |
| InChI | InChI=1S/C34H47N7O4S2.ClH/c1-21(2)16-24(35)34(45)41-14-8-12-29(42)37-25(17-22(3)4)32-40-28(20-47-32)31(44)38-26(18-23-10-6-5-7-11-23)33-39-27(19-46-33)30(43)36-13-9-15-41;/h5-7,10-11,19-22,24-26H,8-9,12-18,35H2,1-4H3,(H,36,43)(H,37,42)(H,38,44);1H/t24-,25?,26+;/m1./s1 |
| InChIKey | PYSZVKFPINZTHR-DRXAIJSKSA-N |
| XLogP | 5.05 |
| TPSA | 159.41 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 48 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 718.39 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of (4S)-14-[(2R)-2-amino-4-methylpentanoyl]-4-benzyl-20-(2-methylpropyl)-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;hydrochloride?
The IUPAC name of (4S)-14-[(2R)-2-amino-4-methylpentanoyl]-4-benzyl-20-(2-methylpropyl)-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;hydrochloride (CID 154923440) is (4S)-14-[(2R)-2-amino-4-methylpentanoyl]-4-benzyl-20-(2-methylpropyl)-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;hydrochloride.
What is the SMILES notation for (4S)-14-[(2R)-2-amino-4-methylpentanoyl]-4-benzyl-20-(2-methylpropyl)-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;hydrochloride?
The canonical SMILES for (4S)-14-[(2R)-2-amino-4-methylpentanoyl]-4-benzyl-20-(2-methylpropyl)-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;hydrochloride is CC(C)CC1NC(=O)CCCN(C(=O)[C@H](N)CC(C)C)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2.Cl.
What is the InChIKey of (4S)-14-[(2R)-2-amino-4-methylpentanoyl]-4-benzyl-20-(2-methylpropyl)-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;hydrochloride?
The InChIKey is PYSZVKFPINZTHR-DRXAIJSKSA-N. The full InChI is InChI=1S/C34H47N7O4S2.ClH/c1-21(2)16-24(35)34(45)41-14-8-12-29(42)37-25(17-22(3)4)32-40-28(20-47-32)31(44)38-26(18-23-10-6-5-7-11-23)33-39-27(19-46-33)30(43)36-13-9-15-41;/h5-7,10-11,19-22,24-26H,8-9,12-18,35H2,1-4H3,(H,36,43)(H,37,42)(H,38,44);1H/t24-,25?,26+;/m1./s1.
What are the key properties of (4S)-14-[(2R)-2-amino-4-methylpentanoyl]-4-benzyl-20-(2-methylpropyl)-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;hydrochloride?
(4S)-14-[(2R)-2-amino-4-methylpentanoyl]-4-benzyl-20-(2-methylpropyl)-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;hydrochloride has a molecular weight of 718.39 g/mol, XLogP of 5.05, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-14-[(2R)-2-amino-4-methylpentanoyl]-4-benzyl-20-(2-methylpropyl)-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;hydrochloride is sourced from PubChem (CID 154923440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 154923440 — identifiers, structure, computed properties (public domain)
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