(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

C41H53N5O4 — CID 167535117

IUPAC(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
SMILESCC(=O)c1nn2c3c(cc(NCC4CCCCC4)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C41H53N5O4/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/h15-16,19-20,29,35,37,42H,4-14,17-18,21-25H2,1-3H3/t35-,37+,41-/m0/s1
InChIKeyAVGUWVRCKBNECE-NTQWIQNOSA-N
MW679.91 g/mol
LogP7.27
Rot. Bonds7

About (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

(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 (PubChem CID 167535117) has the molecular formula C41H53N5O4 and a molecular weight of 679.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167535117
Molecular FormulaC41H53N5O4
Molecular Weight679.91 g/mol
Exact Mass679.41
IUPAC Name(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
SMILESCC(=O)c1nn2c3c(cc(NCC4CCCCC4)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C41H53N5O4/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/h15-16,19-20,29,35,37,42H,4-14,17-18,21-25H2,1-3H3/t35-,37+,41-/m0/s1
InChIKeyAVGUWVRCKBNECE-NTQWIQNOSA-N
XLogP7.27
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.91
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 167535117) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is 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.
What is the InChIKey of (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?
The InChIKey is AVGUWVRCKBNECE-NTQWIQNOSA-N. The full InChI is InChI=1S/C41H53N5O4/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/h15-16,19-20,29,35,37,42H,4-14,17-18,21-25H2,1-3H3/t35-,37+,41-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 679.91 g/mol, XLogP of 7.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167535117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).