(9R)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid

C27H27N3O5 — CID 160717020

IUPAC(9R)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid
SMILESCC1Cc2ccc3c(c2)C2(c4ccccc4N[C@@H]2O3)c2oc(nc2C(=O)O)C(C(C)(C)C)NC1=O
InChIInChI=1S/C27H27N3O5/c1-13-11-14-9-10-18-16(12-14)27(15-7-5-6-8-17(15)28-25(27)34-18)21-19(24(32)33)29-23(35-21)20(26(2,3)4)30-22(13)31/h5-10,12-13,20,25,28H,11H2,1-4H3,(H,30,31)(H,32,33)/t13?,20?,25-,27?/m1/s1
InChIKeyPYDXEVRSCJZFLV-LXSFLQQUSA-N
MW473.53 g/mol
LogP4.25
Rot. Bonds1

About (9R)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid

(9R)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid (PubChem CID 160717020) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is (9R)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid.

Molecular Properties

Compound Name(9R)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid
PubChem CID160717020
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name(9R)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid
SMILESCC1Cc2ccc3c(c2)C2(c4ccccc4N[C@@H]2O3)c2oc(nc2C(=O)O)C(C(C)(C)C)NC1=O
InChIInChI=1S/C27H27N3O5/c1-13-11-14-9-10-18-16(12-14)27(15-7-5-6-8-17(15)28-25(27)34-18)21-19(24(32)33)29-23(35-21)20(26(2,3)4)30-22(13)31/h5-10,12-13,20,25,28H,11H2,1-4H3,(H,30,31)(H,32,33)/t13?,20?,25-,27?/m1/s1
InChIKeyPYDXEVRSCJZFLV-LXSFLQQUSA-N
XLogP4.25
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9R)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid?
The IUPAC name of (9R)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid (CID 160717020) is (9R)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid.
What is the SMILES notation for (9R)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid?
The canonical SMILES for (9R)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid is CC1Cc2ccc3c(c2)C2(c4ccccc4N[C@@H]2O3)c2oc(nc2C(=O)O)C(C(C)(C)C)NC1=O.
What is the InChIKey of (9R)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid?
The InChIKey is PYDXEVRSCJZFLV-LXSFLQQUSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-13-11-14-9-10-18-16(12-14)27(15-7-5-6-8-17(15)28-25(27)34-18)21-19(24(32)33)29-23(35-21)20(26(2,3)4)30-22(13)31/h5-10,12-13,20,25,28H,11H2,1-4H3,(H,30,31)(H,32,33)/t13?,20?,25-,27?/m1/s1.
What are the key properties of (9R)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid?
(9R)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid has a molecular weight of 473.53 g/mol, XLogP of 4.25, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid is sourced from PubChem (CID 160717020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).