(1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-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)-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;cyclohexylmethanamine

C82H107BrN10O8 — CID 167535115

IUPAC(1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-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)-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;cyclohexylmethanamine
SMILESCC(=O)c1nn2c3c(cc(Br)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(NCC4CCCCC4)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.NCC1CCCCC1
InChIInChI=1S/C41H53N5O4.C34H39BrN4O4.C7H15N/c1-26-15-16-27(2)43-34(26)21-36(49)35-22-41-18-17-32(48)14-10-5-4-9-13-30-19-31(42-24-29-11-7-6-8-12-29)20-33-39(28(3)47)44-45(40(30)33)25-38(50)46(35)37(41)23-41;1-20-10-11-21(2)36-27(20)16-29(42)28-17-34-13-12-25(41)9-7-5-4-6-8-23-14-24(35)15-26-32(22(3)40)37-38(33(23)26)19-31(43)39(28)30(34)18-34;8-6-7-4-2-1-3-5-7/h15-16,19-20,29,35,37,42H,4-14,17-18,21-25H2,1-3H3;10-11,14-15,28,30H,4-9,12-13,16-19H2,1-3H3;7H,1-6,8H2/t35-,37+,41-;28-,30+,34-;/m00./s1
InChIKeyALQVCAWDLYGIRH-YYMAKBHRSA-N
MW1440.72 g/mol
LogP14.84
Rot. Bonds12

About (1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-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)-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;cyclohexylmethanamine

(1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-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)-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;cyclohexylmethanamine (PubChem CID 167535115) has the molecular formula C82H107BrN10O8 and a molecular weight of 1440.72 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-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)-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;cyclohexylmethanamine.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-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)-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;cyclohexylmethanamine
PubChem CID167535115
Molecular FormulaC82H107BrN10O8
Molecular Weight1440.72 g/mol
Exact Mass1438.75
IUPAC Name(1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-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)-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;cyclohexylmethanamine
SMILESCC(=O)c1nn2c3c(cc(Br)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(NCC4CCCCC4)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.NCC1CCCCC1
InChIInChI=1S/C41H53N5O4.C34H39BrN4O4.C7H15N/c1-26-15-16-27(2)43-34(26)21-36(49)35-22-41-18-17-32(48)14-10-5-4-9-13-30-19-31(42-24-29-11-7-6-8-12-29)20-33-39(28(3)47)44-45(40(30)33)25-38(50)46(35)37(41)23-41;1-20-10-11-21(2)36-27(20)16-29(42)28-17-34-13-12-25(41)9-7-5-4-6-8-23-14-24(35)15-26-32(22(3)40)37-38(33(23)26)19-31(43)39(28)30(34)18-34;8-6-7-4-2-1-3-5-7/h15-16,19-20,29,35,37,42H,4-14,17-18,21-25H2,1-3H3;10-11,14-15,28,30H,4-9,12-13,16-19H2,1-3H3;7H,1-6,8H2/t35-,37+,41-;28-,30+,34-;/m00./s1
InChIKeyALQVCAWDLYGIRH-YYMAKBHRSA-N
XLogP14.84
TPSA242.51 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001440.72
LogP ≤ 514.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze (1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-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)-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;cyclohexylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-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)-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;cyclohexylmethanamine?
The IUPAC name of (1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-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)-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;cyclohexylmethanamine (CID 167535115) is (1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-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)-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;cyclohexylmethanamine.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-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)-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;cyclohexylmethanamine?
The canonical SMILES for (1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-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)-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;cyclohexylmethanamine is CC(=O)c1nn2c3c(cc(Br)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(NCC4CCCCC4)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.NCC1CCCCC1.
What is the InChIKey of (1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-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)-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;cyclohexylmethanamine?
The InChIKey is ALQVCAWDLYGIRH-YYMAKBHRSA-N. The full InChI is InChI=1S/C41H53N5O4.C34H39BrN4O4.C7H15N/c1-26-15-16-27(2)43-34(26)21-36(49)35-22-41-18-17-32(48)14-10-5-4-9-13-30-19-31(42-24-29-11-7-6-8-12-29)20-33-39(28(3)47)44-45(40(30)33)25-38(50)46(35)37(41)23-41;1-20-10-11-21(2)36-27(20)16-29(42)28-17-34-13-12-25(41)9-7-5-4-6-8-23-14-24(35)15-26-32(22(3)40)37-38(33(23)26)19-31(43)39(28)30(34)18-34;8-6-7-4-2-1-3-5-7/h15-16,19-20,29,35,37,42H,4-14,17-18,21-25H2,1-3H3;10-11,14-15,28,30H,4-9,12-13,16-19H2,1-3H3;7H,1-6,8H2/t35-,37+,41-;28-,30+,34-;/m00./s1.
What are the key properties of (1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-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)-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;cyclohexylmethanamine?
(1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-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)-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;cyclohexylmethanamine has a molecular weight of 1440.72 g/mol, XLogP of 14.84, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-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)-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;cyclohexylmethanamine is sourced from PubChem (CID 167535115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).