tert-butyl N-[1-[[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbothioyl-methylamino]ethylcarbamoyl]-8-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-7-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;[3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-tritylsulfanylhexanoyl)amino]-2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate;(4-nitrophenyl) N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate

C171H225N21O35S4 — CID 157064131

About tert-butyl N-[1-[[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbothioyl-methylamino]ethylcarbamoyl]-8-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-7-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;[3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-tritylsulfanylhexanoyl)amino]-2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate;(4-nitrophenyl) N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate

tert-butyl N-[1-[[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbothioyl-methylamino]ethylcarbamoyl]-8-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-7-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;[3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-tritylsulfanylhexanoyl)amino]-2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate;(4-nitrophenyl) N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 157064131) has the molecular formula C171H225N21O35S4 and a molecular weight of 3263.06 g/mol. Its IUPAC name is tert-butyl N-[1-[[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbothioyl-methylamino]ethylcarbamoyl]-8-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-7-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;[3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-tritylsulfanylhexanoyl)amino]-2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate;(4-nitrophenyl) N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbothioyl-methylamino]ethylcarbamoyl]-8-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-7-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;[3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-tritylsulfanylhexanoyl)amino]-2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate;(4-nitrophenyl) N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate
• PubChem CID: 157064131
• Molecular Formula: C171H225N21O35S4
• Molecular Weight: 3263.06 g/mol
• Exact Mass: 3260.54
• IUPAC Name: tert-butyl N-[1-[[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbothioyl-methylamino]ethylcarbamoyl]-8-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-7-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;[3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-tritylsulfanylhexanoyl)amino]-2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate;(4-nitrophenyl) N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate
• SMILES: CC(=O)NC(CS)C(=O)CC(C)C(=O)NC(C)C(=O)CC(CCCCNC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCN(C)C(=S)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.CC(=O)NC(CS)C(=O)CC(C)C(=O)NC(C)C(=O)CC(CCCCNC(=O)C(N)Cc1ccccc1)C(=O)NCCN(C)C(=O)Oc1ccc([N+](=O)[O-])cc1.CC(=O)NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CC(C)C(=O)NC(C)C(=O)CC(CCCCNC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCN(C)C(=O)Oc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(CC2CC2)CCC314
• InChI: InChI=1S/C76H93N7O13S.C57H79N7O12S2.C38H53N7O10S/c1-48(42-62(87)59(80-50(3)84)47-97-76(55-25-14-9-15-26-55,56-27-16-10-17-28-56)57-29-18-11-19-30-57)68(88)79-49(2)61(86)44-54(24-20-21-38-77-70(90)58(43-51-22-12-8-13-23-51)81-71(91)96-73(4,5)6)69(89)78-39-41-82(7)72(92)94-63-34-33-53-45-64-75(93)36-35-60(85)67-74(75,65(53)66(63)95-67)37-40-83(64)46-52-31-32-52;1-33(27-44(68)41(32-77)61-35(3)65)50(69)60-34(2)43(67)29-39(15-11-12-23-58-52(71)40(28-36-13-9-8-10-14-36)62-53(72)76-55(4,5)6)51(70)59-24-26-63(7)54(78)74-45-19-18-38-30-46-57(73)21-20-42(66)49-56(57,47(38)48(45)75-49)22-25-64(46)31-37-16-17-37;1-24(20-34(48)32(23-56)43-26(3)46)35(49)42-25(2)33(47)22-28(12-8-9-17-40-37(51)31(39)21-27-10-6-5-7-11-27)36(50)41-18-19-44(4)38(52)55-30-15-13-29(14-16-30)45(53)54/h8-19,22-23,25-30,33-34,48-49,52,54,58-59,64,67,93H,20-21,24,31-32,35-47H2,1-7H3,(H,77,90)(H,78,89)(H,79,88)(H,80,84)(H,81,91);8-10,13-14,18-19,33-34,37,39-41,46,49,73,77H,11-12,15-17,20-32H2,1-7H3,(H,58,71)(H,59,70)(H,60,69)(H,61,65)(H,62,72);5-7,10-11,13-16,24-25,28,31-32,56H,8-9,12,17-23,39H2,1-4H3,(H,40,51)(H,41,50)(H,42,49)(H,43,46)/t;33?,34?,39?,40?,41?,46-,49+,56+,57-;/m.1./s1
• InChIKey: ABRDODNPQOIDPR-HPNHIPFKSA-N
• XLogP: 14.87
• TPSA: 768.53 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 42
• Rotatable Bonds: 81
• Heavy Atoms: 231
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3263.06
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbothioyl-methylamino]ethylcarbamoyl]-8-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-7-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;[3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-tritylsulfanylhexanoyl)amino]-2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate;(4-nitrophenyl) N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbothioyl-methylamino]ethylcarbamoyl]-8-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-7-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;[3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-tritylsulfanylhexanoyl)amino]-2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate;(4-nitrophenyl) N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate (CID 157064131) is tert-butyl N-[1-[[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbothioyl-methylamino]ethylcarbamoyl]-8-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-7-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;[3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-tritylsulfanylhexanoyl)amino]-2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate;(4-nitrophenyl) N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbothioyl-methylamino]ethylcarbamoyl]-8-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-7-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;[3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-tritylsulfanylhexanoyl)amino]-2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate;(4-nitrophenyl) N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbothioyl-methylamino]ethylcarbamoyl]-8-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-7-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;[3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-tritylsulfanylhexanoyl)amino]-2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate;(4-nitrophenyl) N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate is CC(=O)NC(CS)C(=O)CC(C)C(=O)NC(C)C(=O)CC(CCCCNC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCN(C)C(=S)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.CC(=O)NC(CS)C(=O)CC(C)C(=O)NC(C)C(=O)CC(CCCCNC(=O)C(N)Cc1ccccc1)C(=O)NCCN(C)C(=O)Oc1ccc([N+](=O)[O-])cc1.CC(=O)NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CC(C)C(=O)NC(C)C(=O)CC(CCCCNC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCN(C)C(=O)Oc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(CC2CC2)CCC314.

What is the InChIKey of tert-butyl N-[1-[[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbothioyl-methylamino]ethylcarbamoyl]-8-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-7-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;[3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-tritylsulfanylhexanoyl)amino]-2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate;(4-nitrophenyl) N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate?

The InChIKey is ABRDODNPQOIDPR-HPNHIPFKSA-N. The full InChI is InChI=1S/C76H93N7O13S.C57H79N7O12S2.C38H53N7O10S/c1-48(42-62(87)59(80-50(3)84)47-97-76(55-25-14-9-15-26-55,56-27-16-10-17-28-56)57-29-18-11-19-30-57)68(88)79-49(2)61(86)44-54(24-20-21-38-77-70(90)58(43-51-22-12-8-13-23-51)81-71(91)96-73(4,5)6)69(89)78-39-41-82(7)72(92)94-63-34-33-53-45-64-75(93)36-35-60(85)67-74(75,65(53)66(63)95-67)37-40-83(64)46-52-31-32-52;1-33(27-44(68)41(32-77)61-35(3)65)50(69)60-34(2)43(67)29-39(15-11-12-23-58-52(71)40(28-36-13-9-8-10-14-36)62-53(72)76-55(4,5)6)51(70)59-24-26-63(7)54(78)74-45-19-18-38-30-46-57(73)21-20-42(66)49-56(57,47(38)48(45)75-49)22-25-64(46)31-37-16-17-37;1-24(20-34(48)32(23-56)43-26(3)46)35(49)42-25(2)33(47)22-28(12-8-9-17-40-37(51)31(39)21-27-10-6-5-7-11-27)36(50)41-18-19-44(4)38(52)55-30-15-13-29(14-16-30)45(53)54/h8-19,22-23,25-30,33-34,48-49,52,54,58-59,64,67,93H,20-21,24,31-32,35-47H2,1-7H3,(H,77,90)(H,78,89)(H,79,88)(H,80,84)(H,81,91);8-10,13-14,18-19,33-34,37,39-41,46,49,73,77H,11-12,15-17,20-32H2,1-7H3,(H,58,71)(H,59,70)(H,60,69)(H,61,65)(H,62,72);5-7,10-11,13-16,24-25,28,31-32,56H,8-9,12,17-23,39H2,1-4H3,(H,40,51)(H,41,50)(H,42,49)(H,43,46)/t;33?,34?,39?,40?,41?,46-,49+,56+,57-;/m.1./s1.

What are the key properties of tert-butyl N-[1-[[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbothioyl-methylamino]ethylcarbamoyl]-8-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-7-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;[3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-tritylsulfanylhexanoyl)amino]-2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate;(4-nitrophenyl) N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate?

tert-butyl N-[1-[[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbothioyl-methylamino]ethylcarbamoyl]-8-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-7-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;[3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-tritylsulfanylhexanoyl)amino]-2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate;(4-nitrophenyl) N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 3263.06 g/mol, XLogP of 14.87, 81 rotatable bonds, 19 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[5-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbothioyl-methylamino]ethylcarbamoyl]-8-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-7-oxononyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;[3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-tritylsulfanylhexanoyl)amino]-2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate;(4-nitrophenyl) N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 157064131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).