(1R,22R,25S)-16-acetyl-13-amino-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;tert-butyl N-[(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]carbamate

C73H90N10O10 — CID 167576845

About (1R,22R,25S)-16-acetyl-13-amino-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;tert-butyl N-[(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]carbamate

(1R,22R,25S)-16-acetyl-13-amino-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;tert-butyl N-[(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]carbamate (PubChem CID 167576845) has the molecular formula C73H90N10O10 and a molecular weight of 1267.58 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-amino-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;tert-butyl N-[(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]carbamate.

Molecular Properties

• Compound Name: (1R,22R,25S)-16-acetyl-13-amino-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;tert-butyl N-[(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]carbamate
• PubChem CID: 167576845
• Molecular Formula: C73H90N10O10
• Molecular Weight: 1267.58 g/mol
• Exact Mass: 1266.68
• IUPAC Name: (1R,22R,25S)-16-acetyl-13-amino-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;tert-butyl N-[(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]carbamate
• SMILES: CC(=O)c1nn2c3c(cc(N)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(=O)OC(C)(C)C)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C39H49N5O6.C34H41N5O4/c1-23-13-14-24(2)40-30(23)19-32(47)31-20-39-16-15-28(46)12-10-8-7-9-11-26-17-27(41-37(49)50-38(4,5)6)18-29-35(25(3)45)42-43(36(26)29)22-34(48)44(31)33(39)21-39;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/h13-14,17-18,31,33H,7-12,15-16,19-22H2,1-6H3,(H,41,49);10-11,14-15,28,30H,4-9,12-13,16-19,35H2,1-3H3/t31-,33+,39-;28-,30+,34-/m00/s1
• InChIKey: GQNKYCQCJNDXFJ-NQCVVZOTSA-N
• XLogP: 11.49
• TPSA: 268.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.58
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-13-amino-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;tert-butyl N-[(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]carbamate?

The IUPAC name of (1R,22R,25S)-16-acetyl-13-amino-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;tert-butyl N-[(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]carbamate (CID 167576845) is (1R,22R,25S)-16-acetyl-13-amino-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;tert-butyl N-[(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]carbamate.

What is the SMILES notation for (1R,22R,25S)-16-acetyl-13-amino-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;tert-butyl N-[(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]carbamate?

The canonical SMILES for (1R,22R,25S)-16-acetyl-13-amino-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;tert-butyl N-[(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]carbamate is CC(=O)c1nn2c3c(cc(N)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(=O)OC(C)(C)C)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-amino-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;tert-butyl N-[(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]carbamate?

The InChIKey is GQNKYCQCJNDXFJ-NQCVVZOTSA-N. The full InChI is InChI=1S/C39H49N5O6.C34H41N5O4/c1-23-13-14-24(2)40-30(23)19-32(47)31-20-39-16-15-28(46)12-10-8-7-9-11-26-17-27(41-37(49)50-38(4,5)6)18-29-35(25(3)45)42-43(36(26)29)22-34(48)44(31)33(39)21-39;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/h13-14,17-18,31,33H,7-12,15-16,19-22H2,1-6H3,(H,41,49);10-11,14-15,28,30H,4-9,12-13,16-19,35H2,1-3H3/t31-,33+,39-;28-,30+,34-/m00/s1.

What are the key properties of (1R,22R,25S)-16-acetyl-13-amino-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;tert-butyl N-[(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]carbamate?

(1R,22R,25S)-16-acetyl-13-amino-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;tert-butyl N-[(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]carbamate has a molecular weight of 1267.58 g/mol, XLogP of 11.49, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,22R,25S)-16-acetyl-13-amino-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;tert-butyl N-[(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-4,20-dioxo-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-13-yl]carbamate is sourced from PubChem (CID 167576845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).