(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

C29H38N4O4 — CID 167635125

IUPAC(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
SMILESCCC(=O)[C@@H]1C[C@]23CNC(=O)[C@@H](C)CCCCCc4cc(C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C29H38N4O4/c1-5-23(35)22-13-29-14-24(29)33(22)25(36)15-32-27-20(10-8-6-7-9-18(3)28(37)30-16-29)11-17(2)12-21(27)26(31-32)19(4)34/h11-12,18,22,24H,5-10,13-16H2,1-4H3,(H,30,37)/t18-,22-,24+,29-/m0/s1
InChIKeyDRGVJSYRHYFUTB-SVFMSCPCSA-N
MW506.65 g/mol
LogP3.75
Rot. Bonds3

About (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

(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 (PubChem CID 167635125) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167635125
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
IUPAC Name(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
SMILESCCC(=O)[C@@H]1C[C@]23CNC(=O)[C@@H](C)CCCCCc4cc(C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C29H38N4O4/c1-5-23(35)22-13-29-14-24(29)33(22)25(36)15-32-27-20(10-8-6-7-9-18(3)28(37)30-16-29)11-17(2)12-21(27)26(31-32)19(4)34/h11-12,18,22,24H,5-10,13-16H2,1-4H3,(H,30,37)/t18-,22-,24+,29-/m0/s1
InChIKeyDRGVJSYRHYFUTB-SVFMSCPCSA-N
XLogP3.75
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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-5,5,13-trimethyl-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 167592299
(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
(1S,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
CID 167608929
(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
(1R,22R,25S)-16-acetyl-13-methyl-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;(1R,22R,25S)-16-acetyl-13-(2-methylpropoxy)-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;(1R,22R,25S)-16-acetyl-13-(5-methylpyrimidin-2-yl)oxy-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;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-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 167616082
(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,25R)-16-acetyl-25-methyl-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 156566514
(1S,22R,25S)-16-acetyl-13-(methylamino)-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 167701175
(14S)-20-acetyl-14,15,23-trimethyl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione
CID 167643380
(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-pentyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
CID 153306714
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(=O)[C@@H]1C[C@]23CNC(=O)[C@@H](C)CCCCCc4cc(C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.
What is the InChIKey of (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?
The InChIKey is DRGVJSYRHYFUTB-SVFMSCPCSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-5-23(35)22-13-29-14-24(29)33(22)25(36)15-32-27-20(10-8-6-7-9-18(3)28(37)30-16-29)11-17(2)12-21(27)26(31-32)19(4)34/h11-12,18,22,24H,5-10,13-16H2,1-4H3,(H,30,37)/t18-,22-,24+,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 506.65 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167635125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).