(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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(propan-2-ylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;propan-2-amine

C74H95BrN10O8 — CID 167699286

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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(propan-2-ylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;propan-2-amine
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(NC(C)C)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(C)N
InChIInChI=1S/C37H47N5O4.C34H39BrN4O4.C3H9N/c1-22(2)38-27-16-26-10-8-6-7-9-11-28(44)14-15-37-19-31(32(45)18-30-23(3)12-13-24(4)39-30)42(33(37)20-37)34(46)21-41-36(26)29(17-27)35(40-41)25(5)43;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;1-3(2)4/h12-13,16-17,22,31,33,38H,6-11,14-15,18-21H2,1-5H3;10-11,14-15,28,30H,4-9,12-13,16-19H2,1-3H3;3H,4H2,1-2H3/t31-,33+,37-;28-,30+,34-;/m00./s1
InChIKeyYDECOKCHWYYADY-CBCWPYIMSA-N
MW1332.54 g/mol
LogP12.49
Rot. Bonds10

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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(propan-2-ylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;propan-2-amine

(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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(propan-2-ylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;propan-2-amine (PubChem CID 167699286) has the molecular formula C74H95BrN10O8 and a molecular weight of 1332.54 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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(propan-2-ylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;propan-2-amine.

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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(propan-2-ylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;propan-2-amine
PubChem CID167699286
Molecular FormulaC74H95BrN10O8
Molecular Weight1332.54 g/mol
Exact Mass1330.65
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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(propan-2-ylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;propan-2-amine
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(NC(C)C)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(C)N
InChIInChI=1S/C37H47N5O4.C34H39BrN4O4.C3H9N/c1-22(2)38-27-16-26-10-8-6-7-9-11-28(44)14-15-37-19-31(32(45)18-30-23(3)12-13-24(4)39-30)42(33(37)20-37)34(46)21-41-36(26)29(17-27)35(40-41)25(5)43;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;1-3(2)4/h12-13,16-17,22,31,33,38H,6-11,14-15,18-21H2,1-5H3;10-11,14-15,28,30H,4-9,12-13,16-19H2,1-3H3;3H,4H2,1-2H3/t31-,33+,37-;28-,30+,34-;/m00./s1
InChIKeyYDECOKCHWYYADY-CBCWPYIMSA-N
XLogP12.49
TPSA242.51 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001332.54
LogP ≤ 512.49
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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(propan-2-ylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;propan-2-amine 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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(propan-2-ylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;propan-2-amine?
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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(propan-2-ylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;propan-2-amine (CID 167699286) 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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(propan-2-ylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;propan-2-amine.
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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(propan-2-ylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;propan-2-amine?
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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(propan-2-ylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;propan-2-amine 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(NC(C)C)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(C)N.
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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(propan-2-ylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;propan-2-amine?
The InChIKey is YDECOKCHWYYADY-CBCWPYIMSA-N. The full InChI is InChI=1S/C37H47N5O4.C34H39BrN4O4.C3H9N/c1-22(2)38-27-16-26-10-8-6-7-9-11-28(44)14-15-37-19-31(32(45)18-30-23(3)12-13-24(4)39-30)42(33(37)20-37)34(46)21-41-36(26)29(17-27)35(40-41)25(5)43;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;1-3(2)4/h12-13,16-17,22,31,33,38H,6-11,14-15,18-21H2,1-5H3;10-11,14-15,28,30H,4-9,12-13,16-19H2,1-3H3;3H,4H2,1-2H3/t31-,33+,37-;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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(propan-2-ylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;propan-2-amine?
(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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(propan-2-ylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;propan-2-amine has a molecular weight of 1332.54 g/mol, XLogP of 12.49, 10 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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(propan-2-ylamino)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;propan-2-amine is sourced from PubChem (CID 167699286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).