N-[3-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-3-oxopropyl]acetamide
C33H43N7O5S2 — CID 138810861
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[3-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-3-oxopropyl]acetamide
SMILESCC(=O)NCCC(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1
InChIInChI=1S/C33H43N7O5S2/c1-21(2)17-24-32-39-27(20-47-32)31(45)37-25(18-23-9-5-4-6-10-23)33-38-26(19-46-33)30(44)35-13-8-16-40(15-7-11-28(42)36-24)29(43)12-14-34-22(3)41/h4-6,9-10,19-21,24-25H,7-8,11-18H2,1-3H3,(H,34,41)(H,35,44)(H,36,42)(H,37,45)/t24-,25-/m0/s1
InChIKeyLDNZRUYMAYMDFY-DQEYMECFSA-N
MW681.89 g/mol
LogP3.79
Rot. Bonds7
About N-[3-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-3-oxopropyl]acetamide
N-[3-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-3-oxopropyl]acetamide (PubChem CID 138810861) has the molecular formula C33H43N7O5S2 and a molecular weight of 681.89 g/mol. Its IUPAC name is N-[3-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-3-oxopropyl]acetamide.
Molecular Properties
| Compound Name | N-[3-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-3-oxopropyl]acetamide |
|---|---|
| PubChem CID | 138810861 |
| Molecular Formula | C33H43N7O5S2 |
| Molecular Weight | 681.89 g/mol |
| Exact Mass | 681.28 |
| IUPAC Name | N-[3-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-3-oxopropyl]acetamide |
| SMILES | CC(=O)NCCC(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1 |
| InChI | InChI=1S/C33H43N7O5S2/c1-21(2)17-24-32-39-27(20-47-32)31(45)37-25(18-23-9-5-4-6-10-23)33-38-26(19-46-33)30(44)35-13-8-16-40(15-7-11-28(42)36-24)29(43)12-14-34-22(3)41/h4-6,9-10,19-21,24-25H,7-8,11-18H2,1-3H3,(H,34,41)(H,35,44)(H,36,42)(H,37,45)/t24-,25-/m0/s1 |
| InChIKey | LDNZRUYMAYMDFY-DQEYMECFSA-N |
| XLogP | 3.79 |
| TPSA | 162.49 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 47 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 681.89 |
| LogP ≤ 5 | 3.79 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of N-[3-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-3-oxopropyl]acetamide?
The IUPAC name of N-[3-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-3-oxopropyl]acetamide (CID 138810861) is N-[3-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-3-oxopropyl]acetamide.
What is the SMILES notation for N-[3-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-3-oxopropyl]acetamide?
The canonical SMILES for N-[3-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-3-oxopropyl]acetamide is CC(=O)NCCC(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1.
What is the InChIKey of N-[3-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-3-oxopropyl]acetamide?
The InChIKey is LDNZRUYMAYMDFY-DQEYMECFSA-N. The full InChI is InChI=1S/C33H43N7O5S2/c1-21(2)17-24-32-39-27(20-47-32)31(45)37-25(18-23-9-5-4-6-10-23)33-38-26(19-46-33)30(44)35-13-8-16-40(15-7-11-28(42)36-24)29(43)12-14-34-22(3)41/h4-6,9-10,19-21,24-25H,7-8,11-18H2,1-3H3,(H,34,41)(H,35,44)(H,36,42)(H,37,45)/t24-,25-/m0/s1.
What are the key properties of N-[3-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-3-oxopropyl]acetamide?
N-[3-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-3-oxopropyl]acetamide has a molecular weight of 681.89 g/mol, XLogP of 3.79, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-3-oxopropyl]acetamide is sourced from PubChem (CID 138810861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 138810861 — identifiers, structure, computed properties (public domain)
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