(1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(5-carbamoyl-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

C39H63N5O5 — CID 140549872

IUPAC(1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(5-carbamoyl-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
SMILESCC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4C5(C)COC[C@@]4(C[C@@H](n4ncnc4C(N)=O)[C@@H]5OC[C@](C)(N)C(C)C)C3=CC[C@@]2(C)[C@@H]1C(=O)O
InChIInChI=1S/C39H63N5O5/c1-22(2)24(5)34(6)15-16-36(8)25-11-12-28-35(7)18-48-20-39(28,26(25)13-14-37(36,9)29(34)33(46)47)17-27(44-32(31(40)45)42-21-43-44)30(35)49-19-38(10,41)23(3)4/h13,21-25,27-30H,11-12,14-20,41H2,1-10H3,(H2,40,45)(H,46,47)/t24-,25+,27-,28+,29-,30+,34-,35?,36-,37+,38+,39+/m1/s1
InChIKeyDLKILYUPRLHWFK-QDMWKZKYSA-N
MW681.96 g/mol
LogP6.27
Rot. Bonds9

About (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(5-carbamoyl-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

(1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(5-carbamoyl-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 140549872) has the molecular formula C39H63N5O5 and a molecular weight of 681.96 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(5-carbamoyl-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(5-carbamoyl-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
PubChem CID140549872
Molecular FormulaC39H63N5O5
Molecular Weight681.96 g/mol
Exact Mass681.48
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(5-carbamoyl-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
SMILESCC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4C5(C)COC[C@@]4(C[C@@H](n4ncnc4C(N)=O)[C@@H]5OC[C@](C)(N)C(C)C)C3=CC[C@@]2(C)[C@@H]1C(=O)O
InChIInChI=1S/C39H63N5O5/c1-22(2)24(5)34(6)15-16-36(8)25-11-12-28-35(7)18-48-20-39(28,26(25)13-14-37(36,9)29(34)33(46)47)17-27(44-32(31(40)45)42-21-43-44)30(35)49-19-38(10,41)23(3)4/h13,21-25,27-30H,11-12,14-20,41H2,1-10H3,(H2,40,45)(H,46,47)/t24-,25+,27-,28+,29-,30+,34-,35?,36-,37+,38+,39+/m1/s1
InChIKeyDLKILYUPRLHWFK-QDMWKZKYSA-N
XLogP6.27
TPSA155.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.96
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(5-carbamoyl-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(5-carbamoyl-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
The IUPAC name of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(5-carbamoyl-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 140549872) is (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(5-carbamoyl-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.
What is the SMILES notation for (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(5-carbamoyl-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
The canonical SMILES for (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(5-carbamoyl-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4C5(C)COC[C@@]4(C[C@@H](n4ncnc4C(N)=O)[C@@H]5OC[C@](C)(N)C(C)C)C3=CC[C@@]2(C)[C@@H]1C(=O)O.
What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(5-carbamoyl-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
The InChIKey is DLKILYUPRLHWFK-QDMWKZKYSA-N. The full InChI is InChI=1S/C39H63N5O5/c1-22(2)24(5)34(6)15-16-36(8)25-11-12-28-35(7)18-48-20-39(28,26(25)13-14-37(36,9)29(34)33(46)47)17-27(44-32(31(40)45)42-21-43-44)30(35)49-19-38(10,41)23(3)4/h13,21-25,27-30H,11-12,14-20,41H2,1-10H3,(H2,40,45)(H,46,47)/t24-,25+,27-,28+,29-,30+,34-,35?,36-,37+,38+,39+/m1/s1.
What are the key properties of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(5-carbamoyl-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
(1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(5-carbamoyl-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 681.96 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(5-carbamoyl-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 140549872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).