N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide;(1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

C101H119F8N15O13 — CID 167560613

About N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide;(1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide;(1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (PubChem CID 167560613) has the molecular formula C101H119F8N15O13 and a molecular weight of 1903.14 g/mol. Its IUPAC name is N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide;(1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione.

Molecular Properties

• Compound Name: N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide;(1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
• PubChem CID: 167560613
• Molecular Formula: C101H119F8N15O13
• Molecular Weight: 1903.14 g/mol
• Exact Mass: 1901.90
• IUPAC Name: N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide;(1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
• SMILES: CC(=O)c1nn2c3c(cc(C)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(C)cc13)NCCCCCCOC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CCC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(NC(=O)C5CCCCC5(F)F)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
• InChI: InChI=1S/C34H38F3N5O4.C34H43F2N5O5.C33H38F3N5O4/c1-19-12-22-8-6-4-5-7-9-29(45)38-18-33-15-25(26(44)14-24-20(2)10-11-27(39-24)34(35,36)37)42(28(33)16-33)30(46)17-41-32(22)23(13-19)31(40-41)21(3)43;1-3-26(43)25-16-33-17-27(33)41(25)29(45)18-40-31-21(10-6-4-5-7-12-28(44)37-19-33)14-22(15-23(31)30(39-40)20(2)42)38-32(46)24-11-8-9-13-34(24,35)36;1-19-12-22-30(21(3)42)39-40-17-29(44)41-25(26(43)14-23-20(2)8-9-27(38-23)33(34,35)36)15-32(16-28(32)41)18-45-11-7-5-4-6-10-37-24(13-19)31(22)40/h10-13,25,28H,4-9,14-18H2,1-3H3,(H,38,45);14-15,24-25,27H,3-13,16-19H2,1-2H3,(H,37,44)(H,38,46);8-9,12-13,25,28,37H,4-7,10-11,14-18H2,1-3H3/t25-,28+,33-;24?,25-,27+,33-;25-,28+,32-/m000/s1
• InChIKey: DPLNFXROXYGAJU-WJMBSOLTSA-N
• XLogP: 15.47
• TPSA: 351.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1903.14
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide;(1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

The IUPAC name of N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide;(1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (CID 167560613) is N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide;(1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione.

What is the SMILES notation for N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide;(1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

The canonical SMILES for N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide;(1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is CC(=O)c1nn2c3c(cc(C)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(C)cc13)NCCCCCCOC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CCC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(NC(=O)C5CCCCC5(F)F)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.

What is the InChIKey of N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide;(1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

The InChIKey is DPLNFXROXYGAJU-WJMBSOLTSA-N. The full InChI is InChI=1S/C34H38F3N5O4.C34H43F2N5O5.C33H38F3N5O4/c1-19-12-22-8-6-4-5-7-9-29(45)38-18-33-15-25(26(44)14-24-20(2)10-11-27(39-24)34(35,36)37)42(28(33)16-33)30(46)17-41-32(22)23(13-19)31(40-41)21(3)43;1-3-26(43)25-16-33-17-27(33)41(25)29(45)18-40-31-21(10-6-4-5-7-12-28(44)37-19-33)14-22(15-23(31)30(39-40)20(2)42)38-32(46)24-11-8-9-13-34(24,35)36;1-19-12-22-30(21(3)42)39-40-17-29(44)41-25(26(43)14-23-20(2)8-9-27(38-23)33(34,35)36)15-32(16-28(32)41)18-45-11-7-5-4-6-10-37-24(13-19)31(22)40/h10-13,25,28H,4-9,14-18H2,1-3H3,(H,38,45);14-15,24-25,27H,3-13,16-19H2,1-2H3,(H,37,44)(H,38,46);8-9,12-13,25,28,37H,4-7,10-11,14-18H2,1-3H3/t25-,28+,33-;24?,25-,27+,33-;25-,28+,32-/m000/s1.

What are the key properties of N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide;(1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide;(1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione has a molecular weight of 1903.14 g/mol, XLogP of 15.47, 13 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,22R,25S)-16-acetyl-4,20-dioxo-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]-2,2-difluorocyclohexane-1-carboxamide;(1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is sourced from PubChem (CID 167560613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).