tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-1,8-dioxo-1-(propan-2-ylamino)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1,8-dioxo-1-(propan-2-ylamino)-10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate

C200H296N16O36 — CID 158236844

About tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-1,8-dioxo-1-(propan-2-ylamino)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1,8-dioxo-1-(propan-2-ylamino)-10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate

tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-1,8-dioxo-1-(propan-2-ylamino)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1,8-dioxo-1-(propan-2-ylamino)-10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate (PubChem CID 158236844) has the molecular formula C200H296N16O36 and a molecular weight of 3500.64 g/mol. Its IUPAC name is tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-1,8-dioxo-1-(propan-2-ylamino)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1,8-dioxo-1-(propan-2-ylamino)-10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate.

Molecular Properties

• Compound Name: tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-1,8-dioxo-1-(propan-2-ylamino)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1,8-dioxo-1-(propan-2-ylamino)-10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate
• PubChem CID: 158236844
• Molecular Formula: C200H296N16O36
• Molecular Weight: 3500.64 g/mol
• Exact Mass: 3498.18
• IUPAC Name: tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-1,8-dioxo-1-(propan-2-ylamino)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1,8-dioxo-1-(propan-2-ylamino)-10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate
• SMILES: CC1=C(C)C(=O)C(CCC(=O)CCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)NC(C)C)=C(C)C1=O.CC1=C(C)C(=O)C(CCC(=O)CCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)NC(C)C)=CC1=O.CC1=C(C)C(=O)C(CCCOC(=O)CCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)NC(C)C)=C(C)C1=O.COC1=C(OC)C(=O)C(CCCCCCCCCCOC(=O)CCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)NC(C)C)=C(C)C1=O
• InChI: InChI=1S/C56H86N4O11.C49H72N4O9.C48H70N4O8.C47H68N4O8/c1-38(2)36-43(58-55(67)71-56(6,7)8)33-32-42(37-41-26-19-17-20-27-41)54(66)60-34-25-30-46(60)53(65)59-45(52(64)57-39(3)4)29-22-18-23-31-47(61)70-35-24-16-14-12-11-13-15-21-28-44-40(5)48(62)50(68-9)51(69-10)49(44)63;1-31(2)29-38(51-48(60)62-49(8,9)10)26-25-37(30-36-19-13-11-14-20-36)47(59)53-27-17-23-41(53)46(58)52-40(45(57)50-32(3)4)22-15-12-16-24-42(54)61-28-18-21-39-35(7)43(55)33(5)34(6)44(39)56;1-30(2)28-37(50-47(59)60-48(8,9)10)24-23-36(29-35-18-13-11-14-19-35)46(58)52-27-17-22-41(52)45(57)51-40(44(56)49-31(3)4)21-16-12-15-20-38(53)25-26-39-34(7)42(54)32(5)33(6)43(39)55;1-30(2)27-37(49-46(58)59-47(7,8)9)24-22-36(28-34-17-12-10-13-18-34)45(57)51-26-16-21-40(51)44(56)50-39(43(55)48-31(3)4)20-15-11-14-19-38(52)25-23-35-29-41(53)32(5)33(6)42(35)54/h17,19-20,26-27,32-33,38-39,42-43,45-46H,11-16,18,21-25,28-31,34-37H2,1-10H3,(H,57,64)(H,58,67)(H,59,65);11,13-14,19-20,25-26,31-32,37-38,40-41H,12,15-18,21-24,27-30H2,1-10H3,(H,50,57)(H,51,60)(H,52,58);11,13-14,18-19,23-24,30-31,36-37,40-41H,12,15-17,20-22,25-29H2,1-10H3,(H,49,56)(H,50,59)(H,51,57);10,12-13,17-18,22,24,29-31,36-37,39-40H,11,14-16,19-21,23,25-28H2,1-9H3,(H,48,55)(H,49,58)(H,50,56)/b33-32+;26-25+;24-23+;24-22+/t42-,43-,45+,46+;37-,38-,40+,41+;36-,37-,40+,41+;36-,37-,39+,40+/m1111/s1
• InChIKey: GFBJMOZDBSEYQK-OHJQNVSMSA-N
• XLogP: 31.24
• TPSA: 709.12 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 95
• Heavy Atoms: 252
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3500.64
LogP ≤ 5	31.24
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-1,8-dioxo-1-(propan-2-ylamino)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1,8-dioxo-1-(propan-2-ylamino)-10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate?

The IUPAC name of tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-1,8-dioxo-1-(propan-2-ylamino)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1,8-dioxo-1-(propan-2-ylamino)-10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate (CID 158236844) is tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-1,8-dioxo-1-(propan-2-ylamino)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1,8-dioxo-1-(propan-2-ylamino)-10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate.

What is the SMILES notation for tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-1,8-dioxo-1-(propan-2-ylamino)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1,8-dioxo-1-(propan-2-ylamino)-10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate?

The canonical SMILES for tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-1,8-dioxo-1-(propan-2-ylamino)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1,8-dioxo-1-(propan-2-ylamino)-10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate is CC1=C(C)C(=O)C(CCC(=O)CCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)NC(C)C)=C(C)C1=O.CC1=C(C)C(=O)C(CCC(=O)CCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)NC(C)C)=CC1=O.CC1=C(C)C(=O)C(CCCOC(=O)CCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)NC(C)C)=C(C)C1=O.COC1=C(OC)C(=O)C(CCCCCCCCCCOC(=O)CCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)NC(C)C)=C(C)C1=O.

What is the InChIKey of tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-1,8-dioxo-1-(propan-2-ylamino)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1,8-dioxo-1-(propan-2-ylamino)-10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate?

The InChIKey is GFBJMOZDBSEYQK-OHJQNVSMSA-N. The full InChI is InChI=1S/C56H86N4O11.C49H72N4O9.C48H70N4O8.C47H68N4O8/c1-38(2)36-43(58-55(67)71-56(6,7)8)33-32-42(37-41-26-19-17-20-27-41)54(66)60-34-25-30-46(60)53(65)59-45(52(64)57-39(3)4)29-22-18-23-31-47(61)70-35-24-16-14-12-11-13-15-21-28-44-40(5)48(62)50(68-9)51(69-10)49(44)63;1-31(2)29-38(51-48(60)62-49(8,9)10)26-25-37(30-36-19-13-11-14-20-36)47(59)53-27-17-23-41(53)46(58)52-40(45(57)50-32(3)4)22-15-12-16-24-42(54)61-28-18-21-39-35(7)43(55)33(5)34(6)44(39)56;1-30(2)28-37(50-47(59)60-48(8,9)10)24-23-36(29-35-18-13-11-14-19-35)46(58)52-27-17-22-41(52)45(57)51-40(44(56)49-31(3)4)21-16-12-15-20-38(53)25-26-39-34(7)42(54)32(5)33(6)43(39)55;1-30(2)27-37(49-46(58)59-47(7,8)9)24-22-36(28-34-17-12-10-13-18-34)45(57)51-26-16-21-40(51)44(56)50-39(43(55)48-31(3)4)20-15-11-14-19-38(52)25-23-35-29-41(53)32(5)33(6)42(35)54/h17,19-20,26-27,32-33,38-39,42-43,45-46H,11-16,18,21-25,28-31,34-37H2,1-10H3,(H,57,64)(H,58,67)(H,59,65);11,13-14,19-20,25-26,31-32,37-38,40-41H,12,15-18,21-24,27-30H2,1-10H3,(H,50,57)(H,51,60)(H,52,58);11,13-14,18-19,23-24,30-31,36-37,40-41H,12,15-17,20-22,25-29H2,1-10H3,(H,49,56)(H,50,59)(H,51,57);10,12-13,17-18,22,24,29-31,36-37,39-40H,11,14-16,19-21,23,25-28H2,1-9H3,(H,48,55)(H,49,58)(H,50,56)/b33-32+;26-25+;24-23+;24-22+/t42-,43-,45+,46+;37-,38-,40+,41+;36-,37-,40+,41+;36-,37-,39+,40+/m1111/s1.

What are the key properties of tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-1,8-dioxo-1-(propan-2-ylamino)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1,8-dioxo-1-(propan-2-ylamino)-10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate?

tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-1,8-dioxo-1-(propan-2-ylamino)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1,8-dioxo-1-(propan-2-ylamino)-10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate has a molecular weight of 3500.64 g/mol, XLogP of 31.24, 95 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-1,8-dioxo-1-(propan-2-ylamino)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1,8-dioxo-1-(propan-2-ylamino)-10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate is sourced from PubChem (CID 158236844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).