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

C41H53N9O11S — CID 165100331

IUPACdimethyl (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
SMILESCOC(=O)/C=C(\C(=O)OC)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(=O)N[C@@H](CC1=CN=CC1)C(N)=O)CS2
InChIInChI=1S/C41H53N9O11S/c1-21-35(54)45-23(3)37(56)49-31(39(58)48-30(34(42)53)17-25-14-15-43-19-25)20-62-40-27-12-8-7-11-26(27)33(28(41(59)61-6)18-32(52)60-5)50(40)16-10-9-13-29(47-24(4)51)38(57)46-22(2)36(55)44-21/h7-8,11-12,15,18-19,21-23,29-31H,9-10,13-14,16-17,20H2,1-6H3,(H2,42,53)(H,44,55)(H,45,54)(H,46,57)(H,47,51)(H,48,58)(H,49,56)/b28-18-/t21-,22-,23-,29-,30-,31-/m0/s1
InChIKeyDLWBUGSVVUPQDE-AXIPFGICSA-N
MW879.99 g/mol
LogP-0.13
Rot. Bonds9

About 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

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 (PubChem CID 165100331) has the molecular formula C41H53N9O11S and a molecular weight of 879.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID165100331
Molecular FormulaC41H53N9O11S
Molecular Weight879.99 g/mol
Exact Mass879.36
IUPAC Namedimethyl (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
SMILESCOC(=O)/C=C(\C(=O)OC)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(=O)N[C@@H](CC1=CN=CC1)C(N)=O)CS2
InChIInChI=1S/C41H53N9O11S/c1-21-35(54)45-23(3)37(56)49-31(39(58)48-30(34(42)53)17-25-14-15-43-19-25)20-62-40-27-12-8-7-11-26(27)33(28(41(59)61-6)18-32(52)60-5)50(40)16-10-9-13-29(47-24(4)51)38(57)46-22(2)36(55)44-21/h7-8,11-12,15,18-19,21-23,29-31H,9-10,13-14,16-17,20H2,1-6H3,(H2,42,53)(H,44,55)(H,45,54)(H,46,57)(H,47,51)(H,48,58)(H,49,56)/b28-18-/t21-,22-,23-,29-,30-,31-/m0/s1
InChIKeyDLWBUGSVVUPQDE-AXIPFGICSA-N
XLogP-0.13
TPSA287.58 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.99
LogP ≤ 5-0.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)/C=C(\C(=O)OC)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(=O)N[C@@H](CC1=CN=CC1)C(N)=O)CS2.
What is the InChIKey of 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?
The InChIKey is DLWBUGSVVUPQDE-AXIPFGICSA-N. The full InChI is InChI=1S/C41H53N9O11S/c1-21-35(54)45-23(3)37(56)49-31(39(58)48-30(34(42)53)17-25-14-15-43-19-25)20-62-40-27-12-8-7-11-26(27)33(28(41(59)61-6)18-32(52)60-5)50(40)16-10-9-13-29(47-24(4)51)38(57)46-22(2)36(55)44-21/h7-8,11-12,15,18-19,21-23,29-31H,9-10,13-14,16-17,20H2,1-6H3,(H2,42,53)(H,44,55)(H,45,54)(H,46,57)(H,47,51)(H,48,58)(H,49,56)/b28-18-/t21-,22-,23-,29-,30-,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 879.99 g/mol, XLogP of -0.13, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165100331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).