(6S,9S,12S,15R,18S,21S,24R)-6-acetamido-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-34-[(E)-but-2-en-2-yl]-9,12,15,18,21-pentamethyl-7,10,13,16,19,22-hexaoxo-26-thia-1,8,11,17,20,23-hexazatricyclo[25.7.0.028,33]tetratriaconta-27,29,31,33-tetraene-24-carboxamide

C45H63N11O9S — CID 164978326

IUPAC(6S,9S,12S,15R,18S,21S,24R)-6-acetamido-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-34-[(E)-but-2-en-2-yl]-9,12,15,18,21-pentamethyl-7,10,13,16,19,22-hexaoxo-26-thia-1,8,11,17,20,23-hexazatricyclo[25.7.0.028,33]tetratriaconta-27,29,31,33-tetraene-24-carboxamide
SMILESC/C=C(\C)c1c2ccccc2c2n1CCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)CS2
InChIInChI=1S/C45H63N11O9S/c1-9-23(2)37-31-14-10-11-15-32(31)45-56(37)17-13-12-16-33(53-29(8)57)43(64)52-27(6)40(61)49-25(4)36(58)18-24(3)39(60)50-26(5)41(62)51-28(7)42(63)55-35(21-66-45)44(65)54-34(38(46)59)19-30-20-47-22-48-30/h9-11,14-15,20,22,24-28,33-35H,12-13,16-19,21H2,1-8H3,(H2,46,59)(H,47,48)(H,49,61)(H,50,60)(H,51,62)(H,52,64)(H,53,57)(H,54,65)(H,55,63)/b23-9+/t24-,25+,26+,27+,28+,33+,34+,35+/m1/s1
InChIKeySUEBKHUEIWKRPK-WKRDLKTISA-N
MW934.13 g/mol
LogP0.88
Rot. Bonds7

About (6S,9S,12S,15R,18S,21S,24R)-6-acetamido-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-34-[(E)-but-2-en-2-yl]-9,12,15,18,21-pentamethyl-7,10,13,16,19,22-hexaoxo-26-thia-1,8,11,17,20,23-hexazatricyclo[25.7.0.028,33]tetratriaconta-27,29,31,33-tetraene-24-carboxamide

(6S,9S,12S,15R,18S,21S,24R)-6-acetamido-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-34-[(E)-but-2-en-2-yl]-9,12,15,18,21-pentamethyl-7,10,13,16,19,22-hexaoxo-26-thia-1,8,11,17,20,23-hexazatricyclo[25.7.0.028,33]tetratriaconta-27,29,31,33-tetraene-24-carboxamide (PubChem CID 164978326) has the molecular formula C45H63N11O9S and a molecular weight of 934.13 g/mol. Its IUPAC name is (6S,9S,12S,15R,18S,21S,24R)-6-acetamido-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-34-[(E)-but-2-en-2-yl]-9,12,15,18,21-pentamethyl-7,10,13,16,19,22-hexaoxo-26-thia-1,8,11,17,20,23-hexazatricyclo[25.7.0.028,33]tetratriaconta-27,29,31,33-tetraene-24-carboxamide.

Molecular Properties

Compound Name(6S,9S,12S,15R,18S,21S,24R)-6-acetamido-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-34-[(E)-but-2-en-2-yl]-9,12,15,18,21-pentamethyl-7,10,13,16,19,22-hexaoxo-26-thia-1,8,11,17,20,23-hexazatricyclo[25.7.0.028,33]tetratriaconta-27,29,31,33-tetraene-24-carboxamide
PubChem CID164978326
Molecular FormulaC45H63N11O9S
Molecular Weight934.13 g/mol
Exact Mass933.45
IUPAC Name(6S,9S,12S,15R,18S,21S,24R)-6-acetamido-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-34-[(E)-but-2-en-2-yl]-9,12,15,18,21-pentamethyl-7,10,13,16,19,22-hexaoxo-26-thia-1,8,11,17,20,23-hexazatricyclo[25.7.0.028,33]tetratriaconta-27,29,31,33-tetraene-24-carboxamide
SMILESC/C=C(\C)c1c2ccccc2c2n1CCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)CS2
InChIInChI=1S/C45H63N11O9S/c1-9-23(2)37-31-14-10-11-15-32(31)45-56(37)17-13-12-16-33(53-29(8)57)43(64)52-27(6)40(61)49-25(4)36(58)18-24(3)39(60)50-26(5)41(62)51-28(7)42(63)55-35(21-66-45)44(65)54-34(38(46)59)19-30-20-47-22-48-30/h9-11,14-15,20,22,24-28,33-35H,12-13,16-19,21H2,1-8H3,(H2,46,59)(H,47,48)(H,49,61)(H,50,60)(H,51,62)(H,52,64)(H,53,57)(H,54,65)(H,55,63)/b23-9+/t24-,25+,26+,27+,28+,33+,34+,35+/m1/s1
InChIKeySUEBKHUEIWKRPK-WKRDLKTISA-N
XLogP0.88
TPSA297.47 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.13
LogP ≤ 50.88
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze (6S,9S,12S,15R,18S,21S,24R)-6-acetamido-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-34-[(E)-but-2-en-2-yl]-9,12,15,18,21-pentamethyl-7,10,13,16,19,22-hexaoxo-26-thia-1,8,11,17,20,23-hexazatricyclo[25.7.0.028,33]tetratriaconta-27,29,31,33-tetraene-24-carboxamide with MolForge

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Related Compounds

methyl (E)-3-[(6S,9S,12S,15S,18S,21R)-6-acetamido-21-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-9,12,15,18-tetramethyl-7,10,13,16,19-pentaoxo-23-thia-1,8,11,14,17-pentazatricyclo[22.7.0.025,30]hentriaconta-24,26,28,30-tetraen-31-yl]but-2-enoate
CID 165100332
dimethyl (Z)-2-[(6S,9S,12S,15S,18R)-6-acetamido-18-[[(2S)-1-amino-1-oxo-3-(3H-pyrrol-4-yl)propan-2-yl]carbamoyl]-9,12,15-trimethyl-7,10,13,16-tetraoxo-20-thia-1,8,11,14,17-pentazatricyclo[19.7.0.022,27]octacosa-21,23,25,27-tetraen-28-yl]but-2-enedioate
CID 165100331
(6S,9S,12S,15S,18R)-6-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-9,12,15-trimethyl-7,10,13,16-tetraoxo-20-thia-1,8,11,14,17-pentazatricyclo[19.7.0.022,27]octacosa-21,23,25,27-tetraene-18-carboxamide
CID 155174307
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methyl-5-oxopyrrolidine-2-carboxamide
CID 54091495
(2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 122581370
(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 22214750
(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(3R,6R)-6-methyl-5-oxothiomorpholine-3-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 15298444
(3S,6S,12S,15S,21S,24R,29R,32S,35S)-3,12,21-tris(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-32-[3-(diaminomethylideneamino)propyl]-2,5,11,14,20,23,31,34-octaoxo-26,27-dithia-1,4,10,13,19,22,30,33-octazatetracyclo[33.3.0.06,10.015,19]octatriacontane-29-carboxamide
CID 170915883
acetic acid;(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 69031038
2-[(2S,5S,8S,11S,16Z)-19-acetamido-14-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-8-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,20-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacycloicos-16-en-5-yl]acetic acid
CID 155557294
(5S,8S,11S,14S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11-(2-amino-2-oxoethyl)-14-[[(2S)-3-ethyl-2-(pent-4-ynoylamino)pentanoyl]amino]-8-methyl-7,10,13-trioxo-3,16-dithia-6,9,12-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-5-carboxamide
CID 153031019
(4R)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]-1,3-thiazolidine-4-carboxamide
CID 71443944

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,15R,18S,21S,24R)-6-acetamido-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-34-[(E)-but-2-en-2-yl]-9,12,15,18,21-pentamethyl-7,10,13,16,19,22-hexaoxo-26-thia-1,8,11,17,20,23-hexazatricyclo[25.7.0.028,33]tetratriaconta-27,29,31,33-tetraene-24-carboxamide?
The IUPAC name of (6S,9S,12S,15R,18S,21S,24R)-6-acetamido-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-34-[(E)-but-2-en-2-yl]-9,12,15,18,21-pentamethyl-7,10,13,16,19,22-hexaoxo-26-thia-1,8,11,17,20,23-hexazatricyclo[25.7.0.028,33]tetratriaconta-27,29,31,33-tetraene-24-carboxamide (CID 164978326) is (6S,9S,12S,15R,18S,21S,24R)-6-acetamido-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-34-[(E)-but-2-en-2-yl]-9,12,15,18,21-pentamethyl-7,10,13,16,19,22-hexaoxo-26-thia-1,8,11,17,20,23-hexazatricyclo[25.7.0.028,33]tetratriaconta-27,29,31,33-tetraene-24-carboxamide.
What is the SMILES notation for (6S,9S,12S,15R,18S,21S,24R)-6-acetamido-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-34-[(E)-but-2-en-2-yl]-9,12,15,18,21-pentamethyl-7,10,13,16,19,22-hexaoxo-26-thia-1,8,11,17,20,23-hexazatricyclo[25.7.0.028,33]tetratriaconta-27,29,31,33-tetraene-24-carboxamide?
The canonical SMILES for (6S,9S,12S,15R,18S,21S,24R)-6-acetamido-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-34-[(E)-but-2-en-2-yl]-9,12,15,18,21-pentamethyl-7,10,13,16,19,22-hexaoxo-26-thia-1,8,11,17,20,23-hexazatricyclo[25.7.0.028,33]tetratriaconta-27,29,31,33-tetraene-24-carboxamide is C/C=C(\C)c1c2ccccc2c2n1CCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)CS2.
What is the InChIKey of (6S,9S,12S,15R,18S,21S,24R)-6-acetamido-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-34-[(E)-but-2-en-2-yl]-9,12,15,18,21-pentamethyl-7,10,13,16,19,22-hexaoxo-26-thia-1,8,11,17,20,23-hexazatricyclo[25.7.0.028,33]tetratriaconta-27,29,31,33-tetraene-24-carboxamide?
The InChIKey is SUEBKHUEIWKRPK-WKRDLKTISA-N. The full InChI is InChI=1S/C45H63N11O9S/c1-9-23(2)37-31-14-10-11-15-32(31)45-56(37)17-13-12-16-33(53-29(8)57)43(64)52-27(6)40(61)49-25(4)36(58)18-24(3)39(60)50-26(5)41(62)51-28(7)42(63)55-35(21-66-45)44(65)54-34(38(46)59)19-30-20-47-22-48-30/h9-11,14-15,20,22,24-28,33-35H,12-13,16-19,21H2,1-8H3,(H2,46,59)(H,47,48)(H,49,61)(H,50,60)(H,51,62)(H,52,64)(H,53,57)(H,54,65)(H,55,63)/b23-9+/t24-,25+,26+,27+,28+,33+,34+,35+/m1/s1.
What are the key properties of (6S,9S,12S,15R,18S,21S,24R)-6-acetamido-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-34-[(E)-but-2-en-2-yl]-9,12,15,18,21-pentamethyl-7,10,13,16,19,22-hexaoxo-26-thia-1,8,11,17,20,23-hexazatricyclo[25.7.0.028,33]tetratriaconta-27,29,31,33-tetraene-24-carboxamide?
(6S,9S,12S,15R,18S,21S,24R)-6-acetamido-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-34-[(E)-but-2-en-2-yl]-9,12,15,18,21-pentamethyl-7,10,13,16,19,22-hexaoxo-26-thia-1,8,11,17,20,23-hexazatricyclo[25.7.0.028,33]tetratriaconta-27,29,31,33-tetraene-24-carboxamide has a molecular weight of 934.13 g/mol, XLogP of 0.88, 7 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12S,15R,18S,21S,24R)-6-acetamido-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-34-[(E)-but-2-en-2-yl]-9,12,15,18,21-pentamethyl-7,10,13,16,19,22-hexaoxo-26-thia-1,8,11,17,20,23-hexazatricyclo[25.7.0.028,33]tetratriaconta-27,29,31,33-tetraene-24-carboxamide is sourced from PubChem (CID 164978326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).