methyl (1S,4S,6S,10R,15S,19S,21R)-15-(3,3-dimethylbutanoylamino)-20,20-dimethyl-2,7,16-trioxo-3,8,17-triazatetracyclo[15.4.0.06,10.019,21]henicosane-4-carboxylate

C28H44N4O6 — CID 172579701

IUPACmethyl (1S,4S,6S,10R,15S,19S,21R)-15-(3,3-dimethylbutanoylamino)-20,20-dimethyl-2,7,16-trioxo-3,8,17-triazatetracyclo[15.4.0.06,10.019,21]henicosane-4-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2C(=O)NC[C@@H]2CCCC[C@H](NC(=O)CC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
InChIInChI=1S/C28H44N4O6/c1-27(2,3)12-20(33)30-18-10-8-7-9-15-13-29-23(34)16(15)11-19(26(37)38-6)31-24(35)22-21-17(28(21,4)5)14-32(22)25(18)36/h15-19,21-22H,7-14H2,1-6H3,(H,29,34)(H,30,33)(H,31,35)/t15-,16-,17-,18-,19-,21-,22-/m0/s1
InChIKeyDTQJPXVOWCLMLS-UMWWKMARSA-N
MW532.68 g/mol
LogP1.37
Rot. Bonds3

About methyl (1S,4S,6S,10R,15S,19S,21R)-15-(3,3-dimethylbutanoylamino)-20,20-dimethyl-2,7,16-trioxo-3,8,17-triazatetracyclo[15.4.0.06,10.019,21]henicosane-4-carboxylate

methyl (1S,4S,6S,10R,15S,19S,21R)-15-(3,3-dimethylbutanoylamino)-20,20-dimethyl-2,7,16-trioxo-3,8,17-triazatetracyclo[15.4.0.06,10.019,21]henicosane-4-carboxylate (PubChem CID 172579701) has the molecular formula C28H44N4O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is methyl (1S,4S,6S,10R,15S,19S,21R)-15-(3,3-dimethylbutanoylamino)-20,20-dimethyl-2,7,16-trioxo-3,8,17-triazatetracyclo[15.4.0.06,10.019,21]henicosane-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,6S,10R,15S,19S,21R)-15-(3,3-dimethylbutanoylamino)-20,20-dimethyl-2,7,16-trioxo-3,8,17-triazatetracyclo[15.4.0.06,10.019,21]henicosane-4-carboxylate
PubChem CID172579701
Molecular FormulaC28H44N4O6
Molecular Weight532.68 g/mol
Exact Mass532.33
IUPAC Namemethyl (1S,4S,6S,10R,15S,19S,21R)-15-(3,3-dimethylbutanoylamino)-20,20-dimethyl-2,7,16-trioxo-3,8,17-triazatetracyclo[15.4.0.06,10.019,21]henicosane-4-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2C(=O)NC[C@@H]2CCCC[C@H](NC(=O)CC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
InChIInChI=1S/C28H44N4O6/c1-27(2,3)12-20(33)30-18-10-8-7-9-15-13-29-23(34)16(15)11-19(26(37)38-6)31-24(35)22-21-17(28(21,4)5)14-32(22)25(18)36/h15-19,21-22H,7-14H2,1-6H3,(H,29,34)(H,30,33)(H,31,35)/t15-,16-,17-,18-,19-,21-,22-/m0/s1
InChIKeyDTQJPXVOWCLMLS-UMWWKMARSA-N
XLogP1.37
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.68
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (1S,4S,6S,10R,15S,19S,21R)-15-(3,3-dimethylbutanoylamino)-20,20-dimethyl-2,7,16-trioxo-3,8,17-triazatetracyclo[15.4.0.06,10.019,21]henicosane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,6S,10R,15S,19S,21R)-15-(3,3-dimethylbutanoylamino)-20,20-dimethyl-2,7,16-trioxo-3,8,17-triazatetracyclo[15.4.0.06,10.019,21]henicosane-4-carboxylate?
The IUPAC name of methyl (1S,4S,6S,10R,15S,19S,21R)-15-(3,3-dimethylbutanoylamino)-20,20-dimethyl-2,7,16-trioxo-3,8,17-triazatetracyclo[15.4.0.06,10.019,21]henicosane-4-carboxylate (CID 172579701) is methyl (1S,4S,6S,10R,15S,19S,21R)-15-(3,3-dimethylbutanoylamino)-20,20-dimethyl-2,7,16-trioxo-3,8,17-triazatetracyclo[15.4.0.06,10.019,21]henicosane-4-carboxylate.
What is the SMILES notation for methyl (1S,4S,6S,10R,15S,19S,21R)-15-(3,3-dimethylbutanoylamino)-20,20-dimethyl-2,7,16-trioxo-3,8,17-triazatetracyclo[15.4.0.06,10.019,21]henicosane-4-carboxylate?
The canonical SMILES for methyl (1S,4S,6S,10R,15S,19S,21R)-15-(3,3-dimethylbutanoylamino)-20,20-dimethyl-2,7,16-trioxo-3,8,17-triazatetracyclo[15.4.0.06,10.019,21]henicosane-4-carboxylate is COC(=O)[C@@H]1C[C@@H]2C(=O)NC[C@@H]2CCCC[C@H](NC(=O)CC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C.
What is the InChIKey of methyl (1S,4S,6S,10R,15S,19S,21R)-15-(3,3-dimethylbutanoylamino)-20,20-dimethyl-2,7,16-trioxo-3,8,17-triazatetracyclo[15.4.0.06,10.019,21]henicosane-4-carboxylate?
The InChIKey is DTQJPXVOWCLMLS-UMWWKMARSA-N. The full InChI is InChI=1S/C28H44N4O6/c1-27(2,3)12-20(33)30-18-10-8-7-9-15-13-29-23(34)16(15)11-19(26(37)38-6)31-24(35)22-21-17(28(21,4)5)14-32(22)25(18)36/h15-19,21-22H,7-14H2,1-6H3,(H,29,34)(H,30,33)(H,31,35)/t15-,16-,17-,18-,19-,21-,22-/m0/s1.
What are the key properties of methyl (1S,4S,6S,10R,15S,19S,21R)-15-(3,3-dimethylbutanoylamino)-20,20-dimethyl-2,7,16-trioxo-3,8,17-triazatetracyclo[15.4.0.06,10.019,21]henicosane-4-carboxylate?
methyl (1S,4S,6S,10R,15S,19S,21R)-15-(3,3-dimethylbutanoylamino)-20,20-dimethyl-2,7,16-trioxo-3,8,17-triazatetracyclo[15.4.0.06,10.019,21]henicosane-4-carboxylate has a molecular weight of 532.68 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,6S,10R,15S,19S,21R)-15-(3,3-dimethylbutanoylamino)-20,20-dimethyl-2,7,16-trioxo-3,8,17-triazatetracyclo[15.4.0.06,10.019,21]henicosane-4-carboxylate is sourced from PubChem (CID 172579701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).