3-[[(12S,15S,18S)-7-bromo-4-chloro-15-[4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-18-(3-hydroxypropyl)-13-methyl-11,14,17-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),6,21,23-pentaen-12-yl]methyl]indole-1-carboxylic acid

C44H55BrClF2N7O8S — CID 139530671

IUPAC3-[[(12S,15S,18S)-7-bromo-4-chloro-15-[4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-18-(3-hydroxypropyl)-13-methyl-11,14,17-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),6,21,23-pentaen-12-yl]methyl]indole-1-carboxylic acid
SMILESCN1C(=O)[C@H](CCCCN(CC(F)F)C(=O)OC(C)(C)C)NC(=O)[C@H](CCCO)NCc2ccccc2SC2=C(CNC(=O)[C@@H]1Cc1cn(C(=O)O)c3ccccc13)C(Br)=CCN2Cl
InChIInChI=1S/C44H55BrClF2N7O8S/c1-44(2,3)63-43(62)53(26-37(47)48)19-10-9-14-33-40(59)52(4)35(22-28-25-54(42(60)61)34-16-7-6-13-29(28)34)39(58)50-24-30-31(45)18-20-55(46)41(30)64-36-17-8-5-12-27(36)23-49-32(15-11-21-56)38(57)51-33/h5-8,12-13,16-18,25,32-33,35,37,49,56H,9-11,14-15,19-24,26H2,1-4H3,(H,50,58)(H,51,57)(H,60,61)/t32-,33-,35-/m0/s1
InChIKeyVBAGLTCJISLWTL-BVPJJHLOSA-N
MW995.38 g/mol
LogP6.81
Rot. Bonds12

About 3-[[(12S,15S,18S)-7-bromo-4-chloro-15-[4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-18-(3-hydroxypropyl)-13-methyl-11,14,17-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),6,21,23-pentaen-12-yl]methyl]indole-1-carboxylic acid

3-[[(12S,15S,18S)-7-bromo-4-chloro-15-[4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-18-(3-hydroxypropyl)-13-methyl-11,14,17-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),6,21,23-pentaen-12-yl]methyl]indole-1-carboxylic acid (PubChem CID 139530671) has the molecular formula C44H55BrClF2N7O8S and a molecular weight of 995.38 g/mol. Its IUPAC name is 3-[[(12S,15S,18S)-7-bromo-4-chloro-15-[4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-18-(3-hydroxypropyl)-13-methyl-11,14,17-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),6,21,23-pentaen-12-yl]methyl]indole-1-carboxylic acid.

Molecular Properties

Compound Name3-[[(12S,15S,18S)-7-bromo-4-chloro-15-[4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-18-(3-hydroxypropyl)-13-methyl-11,14,17-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),6,21,23-pentaen-12-yl]methyl]indole-1-carboxylic acid
PubChem CID139530671
Molecular FormulaC44H55BrClF2N7O8S
Molecular Weight995.38 g/mol
Exact Mass993.27
IUPAC Name3-[[(12S,15S,18S)-7-bromo-4-chloro-15-[4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-18-(3-hydroxypropyl)-13-methyl-11,14,17-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),6,21,23-pentaen-12-yl]methyl]indole-1-carboxylic acid
SMILESCN1C(=O)[C@H](CCCCN(CC(F)F)C(=O)OC(C)(C)C)NC(=O)[C@H](CCCO)NCc2ccccc2SC2=C(CNC(=O)[C@@H]1Cc1cn(C(=O)O)c3ccccc13)C(Br)=CCN2Cl
InChIInChI=1S/C44H55BrClF2N7O8S/c1-44(2,3)63-43(62)53(26-37(47)48)19-10-9-14-33-40(59)52(4)35(22-28-25-54(42(60)61)34-16-7-6-13-29(28)34)39(58)50-24-30-31(45)18-20-55(46)41(30)64-36-17-8-5-12-27(36)23-49-32(15-11-21-56)38(57)51-33/h5-8,12-13,16-18,25,32-33,35,37,49,56H,9-11,14-15,19-24,26H2,1-4H3,(H,50,58)(H,51,57)(H,60,61)/t32-,33-,35-/m0/s1
InChIKeyVBAGLTCJISLWTL-BVPJJHLOSA-N
XLogP6.81
TPSA185.78 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.38
LogP ≤ 56.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 3-[[(12S,15S,18S)-7-bromo-4-chloro-15-[4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-18-(3-hydroxypropyl)-13-methyl-11,14,17-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),6,21,23-pentaen-12-yl]methyl]indole-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(12S,15S,18S)-7-bromo-4-chloro-15-[4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-18-(3-hydroxypropyl)-13-methyl-11,14,17-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),6,21,23-pentaen-12-yl]methyl]indole-1-carboxylic acid?
The IUPAC name of 3-[[(12S,15S,18S)-7-bromo-4-chloro-15-[4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-18-(3-hydroxypropyl)-13-methyl-11,14,17-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),6,21,23-pentaen-12-yl]methyl]indole-1-carboxylic acid (CID 139530671) is 3-[[(12S,15S,18S)-7-bromo-4-chloro-15-[4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-18-(3-hydroxypropyl)-13-methyl-11,14,17-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),6,21,23-pentaen-12-yl]methyl]indole-1-carboxylic acid.
What is the SMILES notation for 3-[[(12S,15S,18S)-7-bromo-4-chloro-15-[4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-18-(3-hydroxypropyl)-13-methyl-11,14,17-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),6,21,23-pentaen-12-yl]methyl]indole-1-carboxylic acid?
The canonical SMILES for 3-[[(12S,15S,18S)-7-bromo-4-chloro-15-[4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-18-(3-hydroxypropyl)-13-methyl-11,14,17-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),6,21,23-pentaen-12-yl]methyl]indole-1-carboxylic acid is CN1C(=O)[C@H](CCCCN(CC(F)F)C(=O)OC(C)(C)C)NC(=O)[C@H](CCCO)NCc2ccccc2SC2=C(CNC(=O)[C@@H]1Cc1cn(C(=O)O)c3ccccc13)C(Br)=CCN2Cl.
What is the InChIKey of 3-[[(12S,15S,18S)-7-bromo-4-chloro-15-[4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-18-(3-hydroxypropyl)-13-methyl-11,14,17-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),6,21,23-pentaen-12-yl]methyl]indole-1-carboxylic acid?
The InChIKey is VBAGLTCJISLWTL-BVPJJHLOSA-N. The full InChI is InChI=1S/C44H55BrClF2N7O8S/c1-44(2,3)63-43(62)53(26-37(47)48)19-10-9-14-33-40(59)52(4)35(22-28-25-54(42(60)61)34-16-7-6-13-29(28)34)39(58)50-24-30-31(45)18-20-55(46)41(30)64-36-17-8-5-12-27(36)23-49-32(15-11-21-56)38(57)51-33/h5-8,12-13,16-18,25,32-33,35,37,49,56H,9-11,14-15,19-24,26H2,1-4H3,(H,50,58)(H,51,57)(H,60,61)/t32-,33-,35-/m0/s1.
What are the key properties of 3-[[(12S,15S,18S)-7-bromo-4-chloro-15-[4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-18-(3-hydroxypropyl)-13-methyl-11,14,17-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),6,21,23-pentaen-12-yl]methyl]indole-1-carboxylic acid?
3-[[(12S,15S,18S)-7-bromo-4-chloro-15-[4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-18-(3-hydroxypropyl)-13-methyl-11,14,17-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),6,21,23-pentaen-12-yl]methyl]indole-1-carboxylic acid has a molecular weight of 995.38 g/mol, XLogP of 6.81, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(12S,15S,18S)-7-bromo-4-chloro-15-[4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-18-(3-hydroxypropyl)-13-methyl-11,14,17-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),6,21,23-pentaen-12-yl]methyl]indole-1-carboxylic acid is sourced from PubChem (CID 139530671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).