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

C43H58N10O10S — CID 165100332

IUPACmethyl (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
SMILESCOC(=O)/C=C(\C)c1c2ccccc2c2n1CCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)CS2
InChIInChI=1S/C43H58N10O10S/c1-22(16-35(56)63-7)36-30-12-8-9-13-31(30)43-53(36)15-11-10-14-32(51-27(6)54)42(62)50-26(5)40(60)49-25(4)39(59)48-24(3)38(58)47-23(2)34(55)17-28(20-64-43)41(61)52-33(37(44)57)18-29-19-45-21-46-29/h8-9,12-13,16,19,21,23-26,28,32-33H,10-11,14-15,17-18,20H2,1-7H3,(H2,44,57)(H,45,46)(H,47,58)(H,48,59)(H,49,60)(H,50,62)(H,51,54)(H,52,61)/b22-16+/t23-,24-,25-,26-,28-,32-,33-/m0/s1
InChIKeyATQGRKWYWWIQKE-HCVNOFOMSA-N
MW907.06 g/mol
LogP0.53
Rot. Bonds8

About 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

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 (PubChem CID 165100332) has the molecular formula C43H58N10O10S and a molecular weight of 907.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID165100332
Molecular FormulaC43H58N10O10S
Molecular Weight907.06 g/mol
Exact Mass906.41
IUPAC Namemethyl (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
SMILESCOC(=O)/C=C(\C)c1c2ccccc2c2n1CCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)CS2
InChIInChI=1S/C43H58N10O10S/c1-22(16-35(56)63-7)36-30-12-8-9-13-31(30)43-53(36)15-11-10-14-32(51-27(6)54)42(62)50-26(5)40(60)49-25(4)39(59)48-24(3)38(58)47-23(2)34(55)17-28(20-64-43)41(61)52-33(37(44)57)18-29-19-45-21-46-29/h8-9,12-13,16,19,21,23-26,28,32-33H,10-11,14-15,17-18,20H2,1-7H3,(H2,44,57)(H,45,46)(H,47,58)(H,48,59)(H,49,60)(H,50,62)(H,51,54)(H,52,61)/b22-16+/t23-,24-,25-,26-,28-,32-,33-/m0/s1
InChIKeyATQGRKWYWWIQKE-HCVNOFOMSA-N
XLogP0.53
TPSA294.67 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.06
LogP ≤ 50.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 22214750
(2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894167
(2S)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 122581370
methyl 3-(1H-imidazol-5-yl)-2-(pyrrolidin-1-ylamino)propanoate
CID 174462509
2-(cyclopropanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 16771913
2-amino-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 19882267
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylazepane-1-carbonyl)amino]propanoic acid
CID 104895227
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
(2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 104894143

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)/C=C(\C)c1c2ccccc2c2n1CCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)CS2.
What is the InChIKey of 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?
The InChIKey is ATQGRKWYWWIQKE-HCVNOFOMSA-N. The full InChI is InChI=1S/C43H58N10O10S/c1-22(16-35(56)63-7)36-30-12-8-9-13-31(30)43-53(36)15-11-10-14-32(51-27(6)54)42(62)50-26(5)40(60)49-25(4)39(59)48-24(3)38(58)47-23(2)34(55)17-28(20-64-43)41(61)52-33(37(44)57)18-29-19-45-21-46-29/h8-9,12-13,16,19,21,23-26,28,32-33H,10-11,14-15,17-18,20H2,1-7H3,(H2,44,57)(H,45,46)(H,47,58)(H,48,59)(H,49,60)(H,50,62)(H,51,54)(H,52,61)/b22-16+/t23-,24-,25-,26-,28-,32-,33-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 907.06 g/mol, XLogP of 0.53, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165100332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).