(2S)-2-[[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylcarbamoyl]-methylamino]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide

C53H76N12O8 — CID 176946619

About (2S)-2-[[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylcarbamoyl]-methylamino]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide

(2S)-2-[[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylcarbamoyl]-methylamino]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide (PubChem CID 176946619) has the molecular formula C53H76N12O8 and a molecular weight of 1009.27 g/mol. Its IUPAC name is (2S)-2-[[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylcarbamoyl]-methylamino]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylcarbamoyl]-methylamino]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide
• PubChem CID: 176946619
• Molecular Formula: C53H76N12O8
• Molecular Weight: 1009.27 g/mol
• Exact Mass: 1008.59
• IUPAC Name: (2S)-2-[[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylcarbamoyl]-methylamino]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)N1CCO[C@@H](C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N(C(C)C)C3CN(C(=O)n4c(C)nnc4C)C3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1
• InChI: InChI=1S/C53H76N12O8/c1-13-62-44-19-18-36-24-40(44)41(47(62)39-16-14-20-54-45(39)33(6)71-12)26-53(9,10)30-73-50(68)42-17-15-21-63(58-42)49(67)43(25-38-29-60(36)22-23-72-38)55-48(66)46(31(2)3)59(11)51(69)64(32(4)5)37-27-61(28-37)52(70)65-34(7)56-57-35(65)8/h14,16,18-20,24,31-33,37-38,42-43,46,58H,13,15,17,21-23,25-30H2,1-12H3,(H,55,66)/t33-,38-,42-,43-,46-/m0/s1
• InChIKey: BXDLAPDADWHFAA-KVLWCMTOSA-N
• XLogP: 5.48
• TPSA: 201.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.27
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylcarbamoyl]-methylamino]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylcarbamoyl]-methylamino]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide (CID 176946619) is (2S)-2-[[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylcarbamoyl]-methylamino]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylcarbamoyl]-methylamino]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylcarbamoyl]-methylamino]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)N1CCO[C@@H](C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N(C(C)C)C3CN(C(=O)n4c(C)nnc4C)C3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1.

What is the InChIKey of (2S)-2-[[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylcarbamoyl]-methylamino]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide?

The InChIKey is BXDLAPDADWHFAA-KVLWCMTOSA-N. The full InChI is InChI=1S/C53H76N12O8/c1-13-62-44-19-18-36-24-40(44)41(47(62)39-16-14-20-54-45(39)33(6)71-12)26-53(9,10)30-73-50(68)42-17-15-21-63(58-42)49(67)43(25-38-29-60(36)22-23-72-38)55-48(66)46(31(2)3)59(11)51(69)64(32(4)5)37-27-61(28-37)52(70)65-34(7)56-57-35(65)8/h14,16,18-20,24,31-33,37-38,42-43,46,58H,13,15,17,21-23,25-30H2,1-12H3,(H,55,66)/t33-,38-,42-,43-,46-/m0/s1.

What are the key properties of (2S)-2-[[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylcarbamoyl]-methylamino]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide?

(2S)-2-[[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylcarbamoyl]-methylamino]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide has a molecular weight of 1009.27 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[1-(3,5-dimethyl-1,2,4-triazole-4-carbonyl)azetidin-3-yl]-propan-2-ylcarbamoyl]-methylamino]-N-[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methylbutanamide is sourced from PubChem (CID 176946619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).