(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-pyrrolidin-1-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

C33H44N4O4 — CID 167632836

IUPAC(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-pyrrolidin-1-yl-3,18,21-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@]23CNC(=O)C[C@H](C)CCCCc4cc(N5CCCC5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C33H44N4O4/c1-4-28(39)27-16-33-17-29(33)37(27)31(41)19-36-18-26(22(3)38)25-15-24(35-11-7-8-12-35)14-23(32(25)36)10-6-5-9-21(2)13-30(40)34-20-33/h14-15,18,21,27,29H,4-13,16-17,19-20H2,1-3H3,(H,34,40)/t21-,27+,29-,33+/m1/s1
InChIKeyHEUUMTZIGLUQIO-KXWGOMECSA-N
MW560.74 g/mol
LogP4.65
Rot. Bonds4

About (1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-pyrrolidin-1-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-pyrrolidin-1-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (PubChem CID 167632836) has the molecular formula C33H44N4O4 and a molecular weight of 560.74 g/mol. Its IUPAC name is (1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-pyrrolidin-1-yl-3,18,21-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,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-pyrrolidin-1-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
PubChem CID167632836
Molecular FormulaC33H44N4O4
Molecular Weight560.74 g/mol
Exact Mass560.34
IUPAC Name(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-pyrrolidin-1-yl-3,18,21-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@]23CNC(=O)C[C@H](C)CCCCc4cc(N5CCCC5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C33H44N4O4/c1-4-28(39)27-16-33-17-29(33)37(27)31(41)19-36-18-26(22(3)38)25-15-24(35-11-7-8-12-35)14-23(32(25)36)10-6-5-9-21(2)13-30(40)34-20-33/h14-15,18,21,27,29H,4-13,16-17,19-20H2,1-3H3,(H,34,40)/t21-,27+,29-,33+/m1/s1
InChIKeyHEUUMTZIGLUQIO-KXWGOMECSA-N
XLogP4.65
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.74
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-pyrrolidin-1-yl-3,18,21-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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Related Compounds

(1R,22R,25S)-16-acetyl-N,13-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
CID 167649619
(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione
CID 167540950
(1R,5S,22R,25S)-16-acetyl-5,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167635125
(1R,22R,25S)-16-acetyl-5,5-dimethyl-25-propanoyl-13-propan-2-yloxy-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167660879
(1R,22R,25S)-16-acetyl-6,6-dimethyl-13-(2-methylpropyl)-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167639802
(1R,5R,22R,25S)-16-acetyl-5-methyl-25-propanoyl-13-(propan-2-ylamino)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167612599
(1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
CID 167708870
(1R,22R,25S)-16-acetyl-13-(5-fluoro-5-methyl-2-oxopiperidin-1-yl)-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 167627759
(1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
CID 167708514
(7R,28S)-25-acetyl-22-(cyclohexylmethylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one
CID 167538152
(1S,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione
CID 167601555
(1R,22R,25S)-16-acetyl-25-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 161194010

Frequently Asked Questions

What is the IUPAC name of (1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-pyrrolidin-1-yl-3,18,21-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,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-pyrrolidin-1-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (CID 167632836) is (1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-pyrrolidin-1-yl-3,18,21-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,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-pyrrolidin-1-yl-3,18,21-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,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-pyrrolidin-1-yl-3,18,21-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@]23CNC(=O)C[C@H](C)CCCCc4cc(N5CCCC5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.
What is the InChIKey of (1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-pyrrolidin-1-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
The InChIKey is HEUUMTZIGLUQIO-KXWGOMECSA-N. The full InChI is InChI=1S/C33H44N4O4/c1-4-28(39)27-16-33-17-29(33)37(27)31(41)19-36-18-26(22(3)38)25-15-24(35-11-7-8-12-35)14-23(32(25)36)10-6-5-9-21(2)13-30(40)34-20-33/h14-15,18,21,27,29H,4-13,16-17,19-20H2,1-3H3,(H,34,40)/t21-,27+,29-,33+/m1/s1.
What are the key properties of (1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-pyrrolidin-1-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-pyrrolidin-1-yl-3,18,21-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 560.74 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-pyrrolidin-1-yl-3,18,21-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 167632836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).