(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(methylamino)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpropyl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C90H123N17O12 — CID 167588620

IUPAC(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(methylamino)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpropyl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(CC(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(NC)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(NCC5CCCCC5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C33H46N6O4.C30H41N5O4.C27H36N6O4/c1-21(40)30-25-15-24(35-18-22-10-6-5-7-11-22)14-23-12-8-3-4-9-13-28(41)36-20-33-16-26(32(43)34-2)39(27(33)17-33)29(42)19-38(37-30)31(23)25;1-18(2)11-20-12-21-9-7-5-6-8-10-25(37)32-17-30-14-23(29(39)31-4)35(24(30)15-30)26(38)16-34-28(21)22(13-20)27(33-34)19(3)36;1-16(34)24-19-11-18(28-2)10-17-8-6-4-5-7-9-22(35)30-15-27-12-20(26(37)29-3)33(21(27)13-27)23(36)14-32(31-24)25(17)19/h14-15,22,26-27,35H,3-13,16-20H2,1-2H3,(H,34,43)(H,36,41);12-13,18,23-24H,5-11,14-17H2,1-4H3,(H,31,39)(H,32,37);10-11,20-21,28H,4-9,12-15H2,1-3H3,(H,29,37)(H,30,35)/t26-,27+,33-;23-,24+,30-;20-,21+,27-/m000/s1
InChIKeyIDBGNFBRPJBNKI-DWFGHJCJSA-N
MW1635.08 g/mol
LogP9.13
Rot. Bonds12

About (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(methylamino)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpropyl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(methylamino)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpropyl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (PubChem CID 167588620) has the molecular formula C90H123N17O12 and a molecular weight of 1635.08 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(methylamino)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpropyl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(methylamino)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpropyl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID167588620
Molecular FormulaC90H123N17O12
Molecular Weight1635.08 g/mol
Exact Mass1633.95
IUPAC Name(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(methylamino)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpropyl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(CC(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(NC)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(NCC5CCCCC5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C33H46N6O4.C30H41N5O4.C27H36N6O4/c1-21(40)30-25-15-24(35-18-22-10-6-5-7-11-22)14-23-12-8-3-4-9-13-28(41)36-20-33-16-26(32(43)34-2)39(27(33)17-33)29(42)19-38(37-30)31(23)25;1-18(2)11-20-12-21-9-7-5-6-8-10-25(37)32-17-30-14-23(29(39)31-4)35(24(30)15-30)26(38)16-34-28(21)22(13-20)27(33-34)19(3)36;1-16(34)24-19-11-18(28-2)10-17-8-6-4-5-7-9-22(35)30-15-27-12-20(26(37)29-3)33(21(27)13-27)23(36)14-32(31-24)25(17)19/h14-15,22,26-27,35H,3-13,16-20H2,1-2H3,(H,34,43)(H,36,41);12-13,18,23-24H,5-11,14-17H2,1-4H3,(H,31,39)(H,32,37);10-11,20-21,28H,4-9,12-15H2,1-3H3,(H,29,37)(H,30,35)/t26-,27+,33-;23-,24+,30-;20-,21+,27-/m000/s1
InChIKeyIDBGNFBRPJBNKI-DWFGHJCJSA-N
XLogP9.13
TPSA364.26 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001635.08
LogP ≤ 59.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(methylamino)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpropyl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(methylamino)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpropyl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The IUPAC name of (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(methylamino)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpropyl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 167588620) is (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(methylamino)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpropyl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(methylamino)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpropyl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The canonical SMILES for (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(methylamino)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpropyl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(CC(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(NC)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(NCC5CCCCC5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(methylamino)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpropyl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The InChIKey is IDBGNFBRPJBNKI-DWFGHJCJSA-N. The full InChI is InChI=1S/C33H46N6O4.C30H41N5O4.C27H36N6O4/c1-21(40)30-25-15-24(35-18-22-10-6-5-7-11-22)14-23-12-8-3-4-9-13-28(41)36-20-33-16-26(32(43)34-2)39(27(33)17-33)29(42)19-38(37-30)31(23)25;1-18(2)11-20-12-21-9-7-5-6-8-10-25(37)32-17-30-14-23(29(39)31-4)35(24(30)15-30)26(38)16-34-28(21)22(13-20)27(33-34)19(3)36;1-16(34)24-19-11-18(28-2)10-17-8-6-4-5-7-9-22(35)30-15-27-12-20(26(37)29-3)33(21(27)13-27)23(36)14-32(31-24)25(17)19/h14-15,22,26-27,35H,3-13,16-20H2,1-2H3,(H,34,43)(H,36,41);12-13,18,23-24H,5-11,14-17H2,1-4H3,(H,31,39)(H,32,37);10-11,20-21,28H,4-9,12-15H2,1-3H3,(H,29,37)(H,30,35)/t26-,27+,33-;23-,24+,30-;20-,21+,27-/m000/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(methylamino)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpropyl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(methylamino)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpropyl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide has a molecular weight of 1635.08 g/mol, XLogP of 9.13, 12 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(methylamino)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpropyl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is sourced from PubChem (CID 167588620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).