4-[[(4R)-7-[[(4R)-8-amino-9-[[1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;4-[[(4R)-9-carboxy-7-[[(4R)-7-[1-[1-[[(1S)-1-carboxy-2-methylsulfanylethyl]-methylamino]-3-formyloxy-1-oxopropan-2-yl]-5-oxoimidazolidin-4-yl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;(4-ethoxyphenyl)methyl 2-methyl-3-tritylsulfanylpropanoate

C199H284N24O65S3 — CID 157441810

About 4-[[(4R)-7-[[(4R)-8-amino-9-[[1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;4-[[(4R)-9-carboxy-7-[[(4R)-7-[1-[1-[[(1S)-1-carboxy-2-methylsulfanylethyl]-methylamino]-3-formyloxy-1-oxopropan-2-yl]-5-oxoimidazolidin-4-yl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;(4-ethoxyphenyl)methyl 2-methyl-3-tritylsulfanylpropanoate

4-[[(4R)-7-[[(4R)-8-amino-9-[[1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;4-[[(4R)-9-carboxy-7-[[(4R)-7-[1-[1-[[(1S)-1-carboxy-2-methylsulfanylethyl]-methylamino]-3-formyloxy-1-oxopropan-2-yl]-5-oxoimidazolidin-4-yl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;(4-ethoxyphenyl)methyl 2-methyl-3-tritylsulfanylpropanoate (PubChem CID 157441810) has the molecular formula C199H284N24O65S3 and a molecular weight of 4148.76 g/mol. Its IUPAC name is 4-[[(4R)-7-[[(4R)-8-amino-9-[[1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;4-[[(4R)-9-carboxy-7-[[(4R)-7-[1-[1-[[(1S)-1-carboxy-2-methylsulfanylethyl]-methylamino]-3-formyloxy-1-oxopropan-2-yl]-5-oxoimidazolidin-4-yl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;(4-ethoxyphenyl)methyl 2-methyl-3-tritylsulfanylpropanoate.

Molecular Properties

• Compound Name: 4-[[(4R)-7-[[(4R)-8-amino-9-[[1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;4-[[(4R)-9-carboxy-7-[[(4R)-7-[1-[1-[[(1S)-1-carboxy-2-methylsulfanylethyl]-methylamino]-3-formyloxy-1-oxopropan-2-yl]-5-oxoimidazolidin-4-yl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;(4-ethoxyphenyl)methyl 2-methyl-3-tritylsulfanylpropanoate
• PubChem CID: 157441810
• Molecular Formula: C199H284N24O65S3
• Molecular Weight: 4148.76 g/mol
• Exact Mass: 4145.88
• IUPAC Name: 4-[[(4R)-7-[[(4R)-8-amino-9-[[1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;4-[[(4R)-9-carboxy-7-[[(4R)-7-[1-[1-[[(1S)-1-carboxy-2-methylsulfanylethyl]-methylamino]-3-formyloxy-1-oxopropan-2-yl]-5-oxoimidazolidin-4-yl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;(4-ethoxyphenyl)methyl 2-methyl-3-tritylsulfanylpropanoate
• SMILES: CC(C)(C)C(=O)CN1C(=O)[C@@H](NC(=O)Nc2cccc(C(=O)NCCCCCCCC(=O)CC(CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)CC(CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)CCC(N)C(=O)NC(COC=O)C(=O)N[C@H](CS)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.CCOc1ccc(COC(=O)C(C)CSC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.CSC[C@H](C(=O)O)N(C)C(=O)C(COC=O)N1CNC(CCC(=O)[C@@H](CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)NC(=O)C(CCC(=O)O)CC(=O)[C@@H](CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)NC(=O)C(CCC(=O)O)CC(=O)CCCCCCCNC(=O)c2cccc(NC(=O)N[C@H]3CN(C4CCCCC4)c4ccccc4N(CC(=O)C(C)(C)C)C3=O)c2)C1=O
• InChI: InChI=1S/C85H128N12O31S.C82H124N12O31S.C32H32O3S/c1-85(2,3)68(108)41-96-59-23-14-13-22-58(59)95(52-19-10-9-11-20-52)40-57(81(96)123)93-84(127)90-51-18-16-17-48(35-51)77(119)86-34-15-8-6-7-12-21-53(101)36-49(24-32-71(111)112)78(120)92-55(28-31-70(110)88-39-65(105)74(116)76(118)67(107)43-99)63(103)37-50(25-33-72(113)114)79(121)91-54(27-30-69(109)87-38-64(104)73(115)75(117)66(106)42-98)62(102)29-26-56-80(122)97(46-89-56)60(44-128-47-100)82(124)94(4)61(45-129-5)83(125)126;1-82(2,3)65(105)39-94-58-21-12-11-20-57(58)93(49-17-8-7-9-18-49)38-54(79(94)121)92-81(124)87-48-16-14-15-45(33-48)74(116)84-32-13-6-4-5-10-19-50(98)34-46(22-30-68(108)109)75(117)89-53(26-29-67(107)86-37-62(102)71(113)73(115)64(104)41-96)60(100)35-47(23-31-69(110)111)76(118)88-52(25-28-66(106)85-36-61(101)70(112)72(114)63(103)40-95)59(99)27-24-51(83)77(119)90-55(42-125-44-97)78(120)91-56(43-126)80(122)123;1-3-34-30-21-19-26(20-22-30)23-35-31(33)25(2)24-36-32(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h13-14,16-18,22-23,35,47,49-50,52,54-57,60-61,64-67,73-76,89,98-99,104-107,115-118H,6-12,15,19-21,24-34,36-46H2,1-5H3,(H,86,119)(H,87,109)(H,88,110)(H,91,121)(H,92,120)(H,111,112)(H,113,114)(H,125,126)(H2,90,93,127);11-12,14-16,20-21,33,44,46-47,49,51-56,61-64,70-73,95-96,101-104,112-115,126H,4-10,13,17-19,22-32,34-43,83H2,1-3H3,(H,84,116)(H,85,106)(H,86,107)(H,88,118)(H,89,117)(H,90,119)(H,91,120)(H,108,109)(H,110,111)(H,122,123)(H2,87,92,124);4-22,25H,3,23-24H2,1-2H3/t49?,50?,54-,55-,56?,57+,60?,61-,64-,65-,66-,67-,73+,74+,75+,76+;46?,47?,51?,52-,53-,54+,55?,56-,61-,62-,63-,64-,70+,71+,72+,73+;/m11./s1
• InChIKey: BRTKNJPPZTZWCG-KNUWLORTSA-N
• XLogP: 1.37
• TPSA: 1410.32 Ų
• H-Bond Donors: 45
• H-Bond Acceptors: 66
• Rotatable Bonds: 131
• Heavy Atoms: 291
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4148.76
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	45
H-Bond Acceptors ≤ 10	66

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-7-[[(4R)-8-amino-9-[[1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;4-[[(4R)-9-carboxy-7-[[(4R)-7-[1-[1-[[(1S)-1-carboxy-2-methylsulfanylethyl]-methylamino]-3-formyloxy-1-oxopropan-2-yl]-5-oxoimidazolidin-4-yl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;(4-ethoxyphenyl)methyl 2-methyl-3-tritylsulfanylpropanoate?

The IUPAC name of 4-[[(4R)-7-[[(4R)-8-amino-9-[[1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;4-[[(4R)-9-carboxy-7-[[(4R)-7-[1-[1-[[(1S)-1-carboxy-2-methylsulfanylethyl]-methylamino]-3-formyloxy-1-oxopropan-2-yl]-5-oxoimidazolidin-4-yl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;(4-ethoxyphenyl)methyl 2-methyl-3-tritylsulfanylpropanoate (CID 157441810) is 4-[[(4R)-7-[[(4R)-8-amino-9-[[1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;4-[[(4R)-9-carboxy-7-[[(4R)-7-[1-[1-[[(1S)-1-carboxy-2-methylsulfanylethyl]-methylamino]-3-formyloxy-1-oxopropan-2-yl]-5-oxoimidazolidin-4-yl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;(4-ethoxyphenyl)methyl 2-methyl-3-tritylsulfanylpropanoate.

What is the SMILES notation for 4-[[(4R)-7-[[(4R)-8-amino-9-[[1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;4-[[(4R)-9-carboxy-7-[[(4R)-7-[1-[1-[[(1S)-1-carboxy-2-methylsulfanylethyl]-methylamino]-3-formyloxy-1-oxopropan-2-yl]-5-oxoimidazolidin-4-yl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;(4-ethoxyphenyl)methyl 2-methyl-3-tritylsulfanylpropanoate?

The canonical SMILES for 4-[[(4R)-7-[[(4R)-8-amino-9-[[1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;4-[[(4R)-9-carboxy-7-[[(4R)-7-[1-[1-[[(1S)-1-carboxy-2-methylsulfanylethyl]-methylamino]-3-formyloxy-1-oxopropan-2-yl]-5-oxoimidazolidin-4-yl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;(4-ethoxyphenyl)methyl 2-methyl-3-tritylsulfanylpropanoate is CC(C)(C)C(=O)CN1C(=O)[C@@H](NC(=O)Nc2cccc(C(=O)NCCCCCCCC(=O)CC(CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)CC(CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)CCC(N)C(=O)NC(COC=O)C(=O)N[C@H](CS)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.CCOc1ccc(COC(=O)C(C)CSC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.CSC[C@H](C(=O)O)N(C)C(=O)C(COC=O)N1CNC(CCC(=O)[C@@H](CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)NC(=O)C(CCC(=O)O)CC(=O)[C@@H](CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)NC(=O)C(CCC(=O)O)CC(=O)CCCCCCCNC(=O)c2cccc(NC(=O)N[C@H]3CN(C4CCCCC4)c4ccccc4N(CC(=O)C(C)(C)C)C3=O)c2)C1=O.

What is the InChIKey of 4-[[(4R)-7-[[(4R)-8-amino-9-[[1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;4-[[(4R)-9-carboxy-7-[[(4R)-7-[1-[1-[[(1S)-1-carboxy-2-methylsulfanylethyl]-methylamino]-3-formyloxy-1-oxopropan-2-yl]-5-oxoimidazolidin-4-yl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;(4-ethoxyphenyl)methyl 2-methyl-3-tritylsulfanylpropanoate?

The InChIKey is BRTKNJPPZTZWCG-KNUWLORTSA-N. The full InChI is InChI=1S/C85H128N12O31S.C82H124N12O31S.C32H32O3S/c1-85(2,3)68(108)41-96-59-23-14-13-22-58(59)95(52-19-10-9-11-20-52)40-57(81(96)123)93-84(127)90-51-18-16-17-48(35-51)77(119)86-34-15-8-6-7-12-21-53(101)36-49(24-32-71(111)112)78(120)92-55(28-31-70(110)88-39-65(105)74(116)76(118)67(107)43-99)63(103)37-50(25-33-72(113)114)79(121)91-54(27-30-69(109)87-38-64(104)73(115)75(117)66(106)42-98)62(102)29-26-56-80(122)97(46-89-56)60(44-128-47-100)82(124)94(4)61(45-129-5)83(125)126;1-82(2,3)65(105)39-94-58-21-12-11-20-57(58)93(49-17-8-7-9-18-49)38-54(79(94)121)92-81(124)87-48-16-14-15-45(33-48)74(116)84-32-13-6-4-5-10-19-50(98)34-46(22-30-68(108)109)75(117)89-53(26-29-67(107)86-37-62(102)71(113)73(115)64(104)41-96)60(100)35-47(23-31-69(110)111)76(118)88-52(25-28-66(106)85-36-61(101)70(112)72(114)63(103)40-95)59(99)27-24-51(83)77(119)90-55(42-125-44-97)78(120)91-56(43-126)80(122)123;1-3-34-30-21-19-26(20-22-30)23-35-31(33)25(2)24-36-32(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h13-14,16-18,22-23,35,47,49-50,52,54-57,60-61,64-67,73-76,89,98-99,104-107,115-118H,6-12,15,19-21,24-34,36-46H2,1-5H3,(H,86,119)(H,87,109)(H,88,110)(H,91,121)(H,92,120)(H,111,112)(H,113,114)(H,125,126)(H2,90,93,127);11-12,14-16,20-21,33,44,46-47,49,51-56,61-64,70-73,95-96,101-104,112-115,126H,4-10,13,17-19,22-32,34-43,83H2,1-3H3,(H,84,116)(H,85,106)(H,86,107)(H,88,118)(H,89,117)(H,90,119)(H,91,120)(H,108,109)(H,110,111)(H,122,123)(H2,87,92,124);4-22,25H,3,23-24H2,1-2H3/t49?,50?,54-,55-,56?,57+,60?,61-,64-,65-,66-,67-,73+,74+,75+,76+;46?,47?,51?,52-,53-,54+,55?,56-,61-,62-,63-,64-,70+,71+,72+,73+;/m11./s1.

What are the key properties of 4-[[(4R)-7-[[(4R)-8-amino-9-[[1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;4-[[(4R)-9-carboxy-7-[[(4R)-7-[1-[1-[[(1S)-1-carboxy-2-methylsulfanylethyl]-methylamino]-3-formyloxy-1-oxopropan-2-yl]-5-oxoimidazolidin-4-yl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;(4-ethoxyphenyl)methyl 2-methyl-3-tritylsulfanylpropanoate?

4-[[(4R)-7-[[(4R)-8-amino-9-[[1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;4-[[(4R)-9-carboxy-7-[[(4R)-7-[1-[1-[[(1S)-1-carboxy-2-methylsulfanylethyl]-methylamino]-3-formyloxy-1-oxopropan-2-yl]-5-oxoimidazolidin-4-yl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;(4-ethoxyphenyl)methyl 2-methyl-3-tritylsulfanylpropanoate has a molecular weight of 4148.76 g/mol, XLogP of 1.37, 131 rotatable bonds, 45 hydrogen bond donors, and 66 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4R)-7-[[(4R)-8-amino-9-[[1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-9-carboxy-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;4-[[(4R)-9-carboxy-7-[[(4R)-7-[1-[1-[[(1S)-1-carboxy-2-methylsulfanylethyl]-methylamino]-3-formyloxy-1-oxopropan-2-yl]-5-oxoimidazolidin-4-yl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-13-[[3-[[(3S)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]-6-oxotridecanoic acid;(4-ethoxyphenyl)methyl 2-methyl-3-tritylsulfanylpropanoate is sourced from PubChem (CID 157441810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).