(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;methane;methyl 2-[[(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-carbonyl]amino]-3-hydroxypropanoate

C60H69N7O12 — CID 160717019

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;methane;methyl 2-[[(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-carbonyl]amino]-3-hydroxypropanoate

(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;methane;methyl 2-[[(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-carbonyl]amino]-3-hydroxypropanoate (PubChem CID 160717019) has the molecular formula C60H69N7O12 and a molecular weight of 1080.25 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;methane;methyl 2-[[(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-carbonyl]amino]-3-hydroxypropanoate.

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;methane;methyl 2-[[(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-carbonyl]amino]-3-hydroxypropanoate
• PubChem CID: 160717019
• Molecular Formula: C60H69N7O12
• Molecular Weight: 1080.25 g/mol
• Exact Mass: 1079.50
• 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;methane;methyl 2-[[(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-carbonyl]amino]-3-hydroxypropanoate
• SMILES: C.C.CC1Cc2ccc3c(c2)C2(c4ccccc4N[C@@H]2O3)c2oc(nc2C(=O)O)C(C(C)(C)C)NC1=O.COC(=O)C(CO)NC(=O)c1nc2oc1C13c4ccccc4N[C@@H]1Oc1ccc(cc13)CC(C)C(=O)NC2C(C)(C)C
• InChI: InChI=1S/C31H34N4O7.C27H27N3O5.2CH4/c1-15-12-16-10-11-21-18(13-16)31(17-8-6-7-9-19(17)33-29(31)41-21)24-22(26(38)32-20(14-36)28(39)40-5)34-27(42-24)23(30(2,3)4)35-25(15)37;1-13-11-14-9-10-18-16(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;;/h6-11,13,15,20,23,29,33,36H,12,14H2,1-5H3,(H,32,38)(H,35,37);5-10,12-13,20,25,28H,11H2,1-4H3,(H,30,31)(H,32,33);2*1H4/t15?,20?,23?,29-,31?;13?,20?,25-,27?;;/m11../s1
• InChIKey: RSPJDQPXDQOEHI-BHYYGYGXSA-N
• XLogP: 8.33
• TPSA: 265.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1080.25
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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;methane;methyl 2-[[(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-carbonyl]amino]-3-hydroxypropanoate?

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;methane;methyl 2-[[(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-carbonyl]amino]-3-hydroxypropanoate (CID 160717019) 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;methane;methyl 2-[[(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-carbonyl]amino]-3-hydroxypropanoate.

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;methane;methyl 2-[[(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-carbonyl]amino]-3-hydroxypropanoate?

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;methane;methyl 2-[[(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-carbonyl]amino]-3-hydroxypropanoate is C.C.CC1Cc2ccc3c(c2)C2(c4ccccc4N[C@@H]2O3)c2oc(nc2C(=O)O)C(C(C)(C)C)NC1=O.COC(=O)C(CO)NC(=O)c1nc2oc1C13c4ccccc4N[C@@H]1Oc1ccc(cc13)CC(C)C(=O)NC2C(C)(C)C.

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;methane;methyl 2-[[(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-carbonyl]amino]-3-hydroxypropanoate?

The InChIKey is RSPJDQPXDQOEHI-BHYYGYGXSA-N. The full InChI is InChI=1S/C31H34N4O7.C27H27N3O5.2CH4/c1-15-12-16-10-11-21-18(13-16)31(17-8-6-7-9-19(17)33-29(31)41-21)24-22(26(38)32-20(14-36)28(39)40-5)34-27(42-24)23(30(2,3)4)35-25(15)37;1-13-11-14-9-10-18-16(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;;/h6-11,13,15,20,23,29,33,36H,12,14H2,1-5H3,(H,32,38)(H,35,37);5-10,12-13,20,25,28H,11H2,1-4H3,(H,30,31)(H,32,33);2*1H4/t15?,20?,23?,29-,31?;13?,20?,25-,27?;;/m11../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;methane;methyl 2-[[(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-carbonyl]amino]-3-hydroxypropanoate?

(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;methane;methyl 2-[[(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-carbonyl]amino]-3-hydroxypropanoate has a molecular weight of 1080.25 g/mol, XLogP of 8.33, 5 rotatable bonds, 7 hydrogen bond donors, and 15 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;methane;methyl 2-[[(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-carbonyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 160717019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).