(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide
C43H47IN6O5 — CID 164619441
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide
SMILESCC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
InChIInChI=1S/C43H47IN6O5/c1-27(51)47-37(24-28-15-19-35(44)20-16-28)41(53)49-39(26-30-14-18-32-9-3-5-11-34(32)23-30)43(55)50-38(42(54)48-36(40(46)52)12-6-7-21-45)25-29-13-17-31-8-2-4-10-33(31)22-29/h2-5,8-11,13-20,22-23,36-39H,6-7,12,21,24-26,45H2,1H3,(H2,46,52)(H,47,51)(H,48,54)(H,49,53)(H,50,55)/t36-,37-,38-,39-/m1/s1
InChIKeyKMXXQTFGOXONQX-WRCAVZGJSA-N
MW854.79 g/mol
LogP4.20
Rot. Bonds18
About (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide (PubChem CID 164619441) has the molecular formula C43H47IN6O5 and a molecular weight of 854.79 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide.
Molecular Properties
| Compound Name | (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide |
|---|---|
| PubChem CID | 164619441 |
| Molecular Formula | C43H47IN6O5 |
| Molecular Weight | 854.79 g/mol |
| Exact Mass | 854.27 |
| IUPAC Name | (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide |
| SMILES | CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O |
| InChI | InChI=1S/C43H47IN6O5/c1-27(51)47-37(24-28-15-19-35(44)20-16-28)41(53)49-39(26-30-14-18-32-9-3-5-11-34(32)23-30)43(55)50-38(42(54)48-36(40(46)52)12-6-7-21-45)25-29-13-17-31-8-2-4-10-33(31)22-29/h2-5,8-11,13-20,22-23,36-39H,6-7,12,21,24-26,45H2,1H3,(H2,46,52)(H,47,51)(H,48,54)(H,49,53)(H,50,55)/t36-,37-,38-,39-/m1/s1 |
| InChIKey | KMXXQTFGOXONQX-WRCAVZGJSA-N |
| XLogP | 4.20 |
| TPSA | 185.51 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 55 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 854.79 |
| LogP ≤ 5 | 4.20 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide?
The IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide (CID 164619441) is (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide.
What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide?
The canonical SMILES for (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide is CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O.
What is the InChIKey of (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide?
The InChIKey is KMXXQTFGOXONQX-WRCAVZGJSA-N. The full InChI is InChI=1S/C43H47IN6O5/c1-27(51)47-37(24-28-15-19-35(44)20-16-28)41(53)49-39(26-30-14-18-32-9-3-5-11-34(32)23-30)43(55)50-38(42(54)48-36(40(46)52)12-6-7-21-45)25-29-13-17-31-8-2-4-10-33(31)22-29/h2-5,8-11,13-20,22-23,36-39H,6-7,12,21,24-26,45H2,1H3,(H2,46,52)(H,47,51)(H,48,54)(H,49,53)(H,50,55)/t36-,37-,38-,39-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide?
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide has a molecular weight of 854.79 g/mol, XLogP of 4.20, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide is sourced from PubChem (CID 164619441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 164619441 — identifiers, structure, computed properties (public domain)
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