tert-butyl 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-carboxylate

C48H63BrClF2N7O8S — CID 139530725

About tert-butyl 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-carboxylate

tert-butyl 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-carboxylate (PubChem CID 139530725) has the molecular formula C48H63BrClF2N7O8S and a molecular weight of 1051.49 g/mol. Its IUPAC name is tert-butyl 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-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 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-carboxylate
• PubChem CID: 139530725
• Molecular Formula: C48H63BrClF2N7O8S
• Molecular Weight: 1051.49 g/mol
• Exact Mass: 1049.33
• IUPAC Name: tert-butyl 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-carboxylate
• SMILES: 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)OC(C)(C)C)c3ccccc13)C(Br)=CCN2Cl
• InChI: InChI=1S/C48H63BrClF2N7O8S/c1-47(2,3)66-45(64)57(29-40(51)52)22-13-12-17-36-43(63)56(7)38(25-31-28-58(46(65)67-48(4,5)6)37-19-10-9-16-32(31)37)42(62)54-27-33-34(49)21-23-59(50)44(33)68-39-20-11-8-15-30(39)26-53-35(18-14-24-60)41(61)55-36/h8-11,15-16,19-21,28,35-36,38,40,53,60H,12-14,17-18,22-27,29H2,1-7H3,(H,54,62)(H,55,61)/t35-,36-,38-/m0/s1
• InChIKey: XXSLXZHYGRJNLU-LYDQXETESA-N
• XLogP: 8.06
• TPSA: 174.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.49
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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-carboxylate?

The IUPAC name of tert-butyl 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-carboxylate (CID 139530725) is tert-butyl 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-carboxylate.

What is the SMILES notation for tert-butyl 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-carboxylate?

The canonical SMILES for tert-butyl 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-carboxylate 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)OC(C)(C)C)c3ccccc13)C(Br)=CCN2Cl.

What is the InChIKey of tert-butyl 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-carboxylate?

The InChIKey is XXSLXZHYGRJNLU-LYDQXETESA-N. The full InChI is InChI=1S/C48H63BrClF2N7O8S/c1-47(2,3)66-45(64)57(29-40(51)52)22-13-12-17-36-43(63)56(7)38(25-31-28-58(46(65)67-48(4,5)6)37-19-10-9-16-32(31)37)42(62)54-27-33-34(49)21-23-59(50)44(33)68-39-20-11-8-15-30(39)26-53-35(18-14-24-60)41(61)55-36/h8-11,15-16,19-21,28,35-36,38,40,53,60H,12-14,17-18,22-27,29H2,1-7H3,(H,54,62)(H,55,61)/t35-,36-,38-/m0/s1.

What are the key properties of tert-butyl 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-carboxylate?

tert-butyl 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-carboxylate has a molecular weight of 1051.49 g/mol, XLogP of 8.06, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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-carboxylate is sourced from PubChem (CID 139530725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).