(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(methylamino)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpropyl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

C102H141N11O12 — CID 167660474

IUPAC(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(methylamino)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpropyl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
SMILESCCC(=O)[C@@H]1C[C@]23CCC(=O)C(C)(C)CCCCCc4cc(CC(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CCC(=O)C(C)(C)CCCCCc4cc(NC)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CCC(=O)C(C)(C)CCCCCc4cc(NCC5CCCCC5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C37H52N4O4.C34H47N3O4.C31H42N4O4/c1-5-30(43)29-20-37-17-15-32(44)36(3,4)16-11-7-10-14-26-18-27(38-22-25-12-8-6-9-13-25)19-28-34(24(2)42)39-40(35(26)28)23-33(45)41(29)31(37)21-37;1-7-27(39)26-18-34-14-12-29(40)33(5,6)13-10-8-9-11-24-16-23(15-21(2)3)17-25-31(22(4)38)35-36(32(24)25)20-30(41)37(26)28(34)19-34;1-6-24(37)23-16-31-13-11-26(38)30(3,4)12-9-7-8-10-20-14-21(32-5)15-22-28(19(2)36)33-34(29(20)22)18-27(39)35(23)25(31)17-31/h18-19,25,29,31,38H,5-17,20-23H2,1-4H3;16-17,21,26,28H,7-15,18-20H2,1-6H3;14-15,23,25,32H,6-13,16-18H2,1-5H3/t29-,31+,37-;26-,28+,34-;23-,25+,31-/m000/s1
InChIKeyRWRMBLCJDVTJRR-RBHQEECHSA-N
MW1713.31 g/mol
LogP18.44
Rot. Bonds15

About (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(methylamino)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpropyl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(methylamino)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpropyl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (PubChem CID 167660474) has the molecular formula C102H141N11O12 and a molecular weight of 1713.31 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(methylamino)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpropyl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(methylamino)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpropyl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
PubChem CID167660474
Molecular FormulaC102H141N11O12
Molecular Weight1713.31 g/mol
Exact Mass1712.08
IUPAC Name(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(methylamino)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpropyl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
SMILESCCC(=O)[C@@H]1C[C@]23CCC(=O)C(C)(C)CCCCCc4cc(CC(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CCC(=O)C(C)(C)CCCCCc4cc(NC)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CCC(=O)C(C)(C)CCCCCc4cc(NCC5CCCCC5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C37H52N4O4.C34H47N3O4.C31H42N4O4/c1-5-30(43)29-20-37-17-15-32(44)36(3,4)16-11-7-10-14-26-18-27(38-22-25-12-8-6-9-13-25)19-28-34(24(2)42)39-40(35(26)28)23-33(45)41(29)31(37)21-37;1-7-27(39)26-18-34-14-12-29(40)33(5,6)13-10-8-9-11-24-16-23(15-21(2)3)17-25-31(22(4)38)35-36(32(24)25)20-30(41)37(26)28(34)19-34;1-6-24(37)23-16-31-13-11-26(38)30(3,4)12-9-7-8-10-20-14-21(32-5)15-22-28(19(2)36)33-34(29(20)22)18-27(39)35(23)25(31)17-31/h18-19,25,29,31,38H,5-17,20-23H2,1-4H3;16-17,21,26,28H,7-15,18-20H2,1-6H3;14-15,23,25,32H,6-13,16-18H2,1-5H3/t29-,31+,37-;26-,28+,34-;23-,25+,31-/m000/s1
InChIKeyRWRMBLCJDVTJRR-RBHQEECHSA-N
XLogP18.44
TPSA292.08 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001713.31
LogP ≤ 518.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(methylamino)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpropyl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(methylamino)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpropyl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
The IUPAC name of (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(methylamino)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpropyl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (CID 167660474) is (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(methylamino)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpropyl)-25-propanoyl-17,18,21-triazapentacyclo[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 (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(methylamino)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpropyl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
The canonical SMILES for (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(methylamino)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpropyl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is CCC(=O)[C@@H]1C[C@]23CCC(=O)C(C)(C)CCCCCc4cc(CC(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CCC(=O)C(C)(C)CCCCCc4cc(NC)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CCC(=O)C(C)(C)CCCCCc4cc(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)-5,5-dimethyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(methylamino)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpropyl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
The InChIKey is RWRMBLCJDVTJRR-RBHQEECHSA-N. The full InChI is InChI=1S/C37H52N4O4.C34H47N3O4.C31H42N4O4/c1-5-30(43)29-20-37-17-15-32(44)36(3,4)16-11-7-10-14-26-18-27(38-22-25-12-8-6-9-13-25)19-28-34(24(2)42)39-40(35(26)28)23-33(45)41(29)31(37)21-37;1-7-27(39)26-18-34-14-12-29(40)33(5,6)13-10-8-9-11-24-16-23(15-21(2)3)17-25-31(22(4)38)35-36(32(24)25)20-30(41)37(26)28(34)19-34;1-6-24(37)23-16-31-13-11-26(38)30(3,4)12-9-7-8-10-20-14-21(32-5)15-22-28(19(2)36)33-34(29(20)22)18-27(39)35(23)25(31)17-31/h18-19,25,29,31,38H,5-17,20-23H2,1-4H3;16-17,21,26,28H,7-15,18-20H2,1-6H3;14-15,23,25,32H,6-13,16-18H2,1-5H3/t29-,31+,37-;26-,28+,34-;23-,25+,31-/m000/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(methylamino)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpropyl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(methylamino)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpropyl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione has a molecular weight of 1713.31 g/mol, XLogP of 18.44, 15 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(methylamino)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpropyl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is sourced from PubChem (CID 167660474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).