(1R,5R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5-methyl-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,5R,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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

C96H132N14O12 — CID 167655912

IUPAC(1R,5R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5-methyl-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,5R,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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(CC(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNC(=O)[C@H](C)CCCCCc4cc(NC)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNC(=O)[C@H](C)CCCCCc4cc(NCC5CCCCC5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C35H49N5O4.C32H44N4O4.C29H39N5O4/c1-4-29(42)28-17-35-18-30(35)40(28)31(43)20-39-33-25(14-10-5-7-11-22(2)34(44)37-21-35)15-26(16-27(33)32(38-39)23(3)41)36-19-24-12-8-6-9-13-24;1-6-26(38)25-15-32-16-27(32)36(25)28(39)17-35-30-23(11-9-7-8-10-20(4)31(40)33-18-32)13-22(12-19(2)3)14-24(30)29(34-35)21(5)37;1-5-23(36)22-13-29-14-24(29)34(22)25(37)15-33-27-19(10-8-6-7-9-17(2)28(38)31-16-29)11-20(30-4)12-21(27)26(32-33)18(3)35/h15-16,22,24,28,30,36H,4-14,17-21H2,1-3H3,(H,37,44);13-14,19-20,25,27H,6-12,15-18H2,1-5H3,(H,33,40);11-12,17,22,24,30H,5-10,13-16H2,1-4H3,(H,31,38)/t22-,28+,30-,35+;20-,25+,27-,32+;17-,22+,24-,29+/m111/s1
InChIKeyRGHIJUZSNOGXHS-OBGUUWKXSA-N
MW1674.20 g/mol
LogP13.57
Rot. Bonds15

About (1R,5R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5-methyl-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,5R,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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,5R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5-methyl-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,5R,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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 167655912) has the molecular formula C96H132N14O12 and a molecular weight of 1674.20 g/mol. Its IUPAC name is (1R,5R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5-methyl-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,5R,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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,5R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5-methyl-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,5R,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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 CID167655912
Molecular FormulaC96H132N14O12
Molecular Weight1674.20 g/mol
Exact Mass1673.01
IUPAC Name(1R,5R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5-methyl-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,5R,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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(CC(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNC(=O)[C@H](C)CCCCCc4cc(NC)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNC(=O)[C@H](C)CCCCCc4cc(NCC5CCCCC5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C35H49N5O4.C32H44N4O4.C29H39N5O4/c1-4-29(42)28-17-35-18-30(35)40(28)31(43)20-39-33-25(14-10-5-7-11-22(2)34(44)37-21-35)15-26(16-27(33)32(38-39)23(3)41)36-19-24-12-8-6-9-13-24;1-6-26(38)25-15-32-16-27(32)36(25)28(39)17-35-30-23(11-9-7-8-10-20(4)31(40)33-18-32)13-22(12-19(2)3)14-24(30)29(34-35)21(5)37;1-5-23(36)22-13-29-14-24(29)34(22)25(37)15-33-27-19(10-8-6-7-9-17(2)28(38)31-16-29)11-20(30-4)12-21(27)26(32-33)18(3)35/h15-16,22,24,28,30,36H,4-14,17-21H2,1-3H3,(H,37,44);13-14,19-20,25,27H,6-12,15-18H2,1-5H3,(H,33,40);11-12,17,22,24,30H,5-10,13-16H2,1-4H3,(H,31,38)/t22-,28+,30-,35+;20-,25+,27-,32+;17-,22+,24-,29+/m111/s1
InChIKeyRGHIJUZSNOGXHS-OBGUUWKXSA-N
XLogP13.57
TPSA328.17 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001674.20
LogP ≤ 513.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze (1R,5R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5-methyl-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,5R,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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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Frequently Asked Questions

What is the IUPAC name of (1R,5R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5-methyl-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,5R,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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,5R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5-methyl-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,5R,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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 167655912) is (1R,5R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5-methyl-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,5R,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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,5R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5-methyl-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,5R,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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,5R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5-methyl-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,5R,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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(CC(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNC(=O)[C@H](C)CCCCCc4cc(NC)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNC(=O)[C@H](C)CCCCCc4cc(NCC5CCCCC5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.
What is the InChIKey of (1R,5R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5-methyl-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,5R,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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 RGHIJUZSNOGXHS-OBGUUWKXSA-N. The full InChI is InChI=1S/C35H49N5O4.C32H44N4O4.C29H39N5O4/c1-4-29(42)28-17-35-18-30(35)40(28)31(43)20-39-33-25(14-10-5-7-11-22(2)34(44)37-21-35)15-26(16-27(33)32(38-39)23(3)41)36-19-24-12-8-6-9-13-24;1-6-26(38)25-15-32-16-27(32)36(25)28(39)17-35-30-23(11-9-7-8-10-20(4)31(40)33-18-32)13-22(12-19(2)3)14-24(30)29(34-35)21(5)37;1-5-23(36)22-13-29-14-24(29)34(22)25(37)15-33-27-19(10-8-6-7-9-17(2)28(38)31-16-29)11-20(30-4)12-21(27)26(32-33)18(3)35/h15-16,22,24,28,30,36H,4-14,17-21H2,1-3H3,(H,37,44);13-14,19-20,25,27H,6-12,15-18H2,1-5H3,(H,33,40);11-12,17,22,24,30H,5-10,13-16H2,1-4H3,(H,31,38)/t22-,28+,30-,35+;20-,25+,27-,32+;17-,22+,24-,29+/m111/s1.
What are the key properties of (1R,5R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5-methyl-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,5R,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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,5R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5-methyl-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,5R,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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 1674.20 g/mol, XLogP of 13.57, 15 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5-methyl-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,5R,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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 167655912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).