tert-butyl (4R)-5-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethylamino]-4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate

C64H75ClN8O12S — CID 168737217

About tert-butyl (4R)-5-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethylamino]-4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate

tert-butyl (4R)-5-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethylamino]-4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate (PubChem CID 168737217) has the molecular formula C64H75ClN8O12S and a molecular weight of 1215.87 g/mol. Its IUPAC name is tert-butyl (4R)-5-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethylamino]-4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4R)-5-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethylamino]-4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate
• PubChem CID: 168737217
• Molecular Formula: C64H75ClN8O12S
• Molecular Weight: 1215.87 g/mol
• Exact Mass: 1214.49
• IUPAC Name: tert-butyl (4R)-5-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethylamino]-4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCOCCNC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)cc1)c1nnc(C)n1-2
• InChI: InChI=1S/C64H75ClN8O12S/c1-38-39(2)86-61-56(38)57(41-18-20-42(65)21-19-41)68-52(58-72-71-40(3)73(58)61)36-53(74)67-43-22-24-44(25-23-43)82-35-34-81-33-32-80-31-30-66-59(77)50(26-28-54(75)84-63(4,5)6)69-60(78)51(27-29-55(76)85-64(7,8)9)70-62(79)83-37-49-47-16-12-10-14-45(47)46-15-11-13-17-48(46)49/h10-25,49-52H,26-37H2,1-9H3,(H,66,77)(H,67,74)(H,69,78)(H,70,79)/t50-,51-,52+/m1/s1
• InChIKey: BIVXZVRSIFLTSB-VDYCUIMXSA-N
• XLogP: 9.99
• TPSA: 248.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.87
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-5-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethylamino]-4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4R)-5-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethylamino]-4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate (CID 168737217) is tert-butyl (4R)-5-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethylamino]-4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4R)-5-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethylamino]-4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4R)-5-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethylamino]-4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCOCCNC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)cc1)c1nnc(C)n1-2.

What is the InChIKey of tert-butyl (4R)-5-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethylamino]-4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate?

The InChIKey is BIVXZVRSIFLTSB-VDYCUIMXSA-N. The full InChI is InChI=1S/C64H75ClN8O12S/c1-38-39(2)86-61-56(38)57(41-18-20-42(65)21-19-41)68-52(58-72-71-40(3)73(58)61)36-53(74)67-43-22-24-44(25-23-43)82-35-34-81-33-32-80-31-30-66-59(77)50(26-28-54(75)84-63(4,5)6)69-60(78)51(27-29-55(76)85-64(7,8)9)70-62(79)83-37-49-47-16-12-10-14-45(47)46-15-11-13-17-48(46)49/h10-25,49-52H,26-37H2,1-9H3,(H,66,77)(H,67,74)(H,69,78)(H,70,79)/t50-,51-,52+/m1/s1.

What are the key properties of tert-butyl (4R)-5-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethylamino]-4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate?

tert-butyl (4R)-5-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethylamino]-4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate has a molecular weight of 1215.87 g/mol, XLogP of 9.99, 26 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-5-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethylamino]-4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 168737217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).