tert-butyl 2-[4-[[8-[[(5S)-5-[(2S)-2-[[(4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[3-(methoxymethyl)cyclohexyl]oxypyrrolidine-1-carbonyl]-3,7-dioxo-7-prop-2-enoxy-1-tritylsulfanylheptan-2-yl]amino]-3-methyl-5,8-dioxooctan-4-yl]amino]-4-oxobutanoyl]-8b-hydroxy-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carboxylate

C86H113N5O20S — CID 162007166

IUPACtert-butyl 2-[4-[[8-[[(5S)-5-[(2S)-2-[[(4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[3-(methoxymethyl)cyclohexyl]oxypyrrolidine-1-carbonyl]-3,7-dioxo-7-prop-2-enoxy-1-tritylsulfanylheptan-2-yl]amino]-3-methyl-5,8-dioxooctan-4-yl]amino]-4-oxobutanoyl]-8b-hydroxy-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carboxylate
SMILESC=CCOC(=O)C[C@H](CC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCC(=O)C(NC(=O)CCC(=O)C1CC2(O)c3ccccc3CC2N1C(=O)OC(C)(C)C)C(C)CC)C(=O)N1CC(OC2CCCC(COC)C2)C[C@H]1C(=O)NC(C(=O)OC(C)(C)C)C(C)[C@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C86H113N5O20S/c1-14-42-106-76(99)46-59(80(101)90-49-64(109-63-36-27-28-57(43-63)50-105-13)47-67(90)79(100)89-78(81(102)110-83(7,8)9)54(4)72(108-56(6)93)51-107-55(5)92)44-71(96)66(52-112-86(60-30-19-16-20-31-60,61-32-21-17-22-33-61)62-34-23-18-24-35-62)87-74(97)41-39-70(95)77(53(3)15-2)88-75(98)40-38-69(94)68-48-85(104)65-37-26-25-29-58(65)45-73(85)91(68)82(103)111-84(10,11)12/h14,16-26,29-35,37,53-54,57,59,63-64,66-68,72-73,77-78,104H,1,15,27-28,36,38-52H2,2-13H3,(H,87,97)(H,88,98)(H,89,100)/t53?,54?,57?,59-,63?,64?,66?,67-,68?,72-,73?,77?,78?,85?/m0/s1
InChIKeyWKKTXBKYLSTBTM-GBXVNFAISA-N
MW1568.93 g/mol
LogP10.09
Rot. Bonds38

About tert-butyl 2-[4-[[8-[[(5S)-5-[(2S)-2-[[(4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[3-(methoxymethyl)cyclohexyl]oxypyrrolidine-1-carbonyl]-3,7-dioxo-7-prop-2-enoxy-1-tritylsulfanylheptan-2-yl]amino]-3-methyl-5,8-dioxooctan-4-yl]amino]-4-oxobutanoyl]-8b-hydroxy-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carboxylate

tert-butyl 2-[4-[[8-[[(5S)-5-[(2S)-2-[[(4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[3-(methoxymethyl)cyclohexyl]oxypyrrolidine-1-carbonyl]-3,7-dioxo-7-prop-2-enoxy-1-tritylsulfanylheptan-2-yl]amino]-3-methyl-5,8-dioxooctan-4-yl]amino]-4-oxobutanoyl]-8b-hydroxy-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carboxylate (PubChem CID 162007166) has the molecular formula C86H113N5O20S and a molecular weight of 1568.93 g/mol. Its IUPAC name is tert-butyl 2-[4-[[8-[[(5S)-5-[(2S)-2-[[(4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[3-(methoxymethyl)cyclohexyl]oxypyrrolidine-1-carbonyl]-3,7-dioxo-7-prop-2-enoxy-1-tritylsulfanylheptan-2-yl]amino]-3-methyl-5,8-dioxooctan-4-yl]amino]-4-oxobutanoyl]-8b-hydroxy-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[8-[[(5S)-5-[(2S)-2-[[(4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[3-(methoxymethyl)cyclohexyl]oxypyrrolidine-1-carbonyl]-3,7-dioxo-7-prop-2-enoxy-1-tritylsulfanylheptan-2-yl]amino]-3-methyl-5,8-dioxooctan-4-yl]amino]-4-oxobutanoyl]-8b-hydroxy-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carboxylate
PubChem CID162007166
Molecular FormulaC86H113N5O20S
Molecular Weight1568.93 g/mol
Exact Mass1567.77
IUPAC Nametert-butyl 2-[4-[[8-[[(5S)-5-[(2S)-2-[[(4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[3-(methoxymethyl)cyclohexyl]oxypyrrolidine-1-carbonyl]-3,7-dioxo-7-prop-2-enoxy-1-tritylsulfanylheptan-2-yl]amino]-3-methyl-5,8-dioxooctan-4-yl]amino]-4-oxobutanoyl]-8b-hydroxy-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carboxylate
SMILESC=CCOC(=O)C[C@H](CC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCC(=O)C(NC(=O)CCC(=O)C1CC2(O)c3ccccc3CC2N1C(=O)OC(C)(C)C)C(C)CC)C(=O)N1CC(OC2CCCC(COC)C2)C[C@H]1C(=O)NC(C(=O)OC(C)(C)C)C(C)[C@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C86H113N5O20S/c1-14-42-106-76(99)46-59(80(101)90-49-64(109-63-36-27-28-57(43-63)50-105-13)47-67(90)79(100)89-78(81(102)110-83(7,8)9)54(4)72(108-56(6)93)51-107-55(5)92)44-71(96)66(52-112-86(60-30-19-16-20-31-60,61-32-21-17-22-33-61)62-34-23-18-24-35-62)87-74(97)41-39-70(95)77(53(3)15-2)88-75(98)40-38-69(94)68-48-85(104)65-37-26-25-29-58(65)45-73(85)91(68)82(103)111-84(10,11)12/h14,16-26,29-35,37,53-54,57,59,63-64,66-68,72-73,77-78,104H,1,15,27-28,36,38-52H2,2-13H3,(H,87,97)(H,88,98)(H,89,100)/t53?,54?,57?,59-,63?,64?,66?,67-,68?,72-,73?,77?,78?,85?/m0/s1
InChIKeyWKKTXBKYLSTBTM-GBXVNFAISA-N
XLogP10.09
TPSA332.25 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds38
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001568.93
LogP ≤ 510.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[[8-[[(5S)-5-[(2S)-2-[[(4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[3-(methoxymethyl)cyclohexyl]oxypyrrolidine-1-carbonyl]-3,7-dioxo-7-prop-2-enoxy-1-tritylsulfanylheptan-2-yl]amino]-3-methyl-5,8-dioxooctan-4-yl]amino]-4-oxobutanoyl]-8b-hydroxy-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[[(2S,3S)-1-[[2-[[1-[[1-[(2S)-2-[[(2S,3R,4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylcarbamoyl]-8b-hydroxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate
CID 118259224
tert-butyl 2-[[(2S,3S)-1-[[2-[[1-[[1-[(2S,4R)-2-[[(2S,3R,4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylcarbamoyl]-8b-hydroxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate
CID 129077123
azane;tert-butyl 2-[[(2S,3S)-1-[[2-[[1-[[1-[(2S)-2-[[(2S,3R,4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylcarbamoyl]-8b-hydroxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate;9H-fluoren-9-ylmethyl (2S,4R)-2-[(3S,4S,5S)-5,6-diacetyloxy-3-methoxycarbonyl-4-methylhexanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate;methane
CID 159203038
(2S,3R,4R)-4,5-diacetyloxy-2-[[(2S)-1-[4-amino-2-[[2-[[2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[[3-[2-[(2-nitrophenyl)sulfonylamino]-3-oxo-3-prop-2-enoxypropyl]-1H-indol-2-yl]sulfanyl]propanoyl]amino]-4-oxobutanoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 118259221
benzyl (2S,3R,4S)-4-acetyloxy-2-[[(2S,4R)-1-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
CID 155013449
tert-butyl (3S)-3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 44578774
methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate
CID 159534272
prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate
CID 87239603
tert-butyl (2S)-2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 15690074
[(2S)-3-[(2S)-2-[[(3S,4S)-1-cyano-4-methyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] acetate
CID 46867462
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-8-[(2S,4R)-1-[(2S)-2-cyclohexyl-5-cyclopentyl-4-oxopentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-6-ethyl-4,5,8-trioxooctanamide
CID 159850048
2-[[(1S)-2-[(2S,4R)-2-[8-[[(2R)-1-amino-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid
CID 157260359

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[8-[[(5S)-5-[(2S)-2-[[(4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[3-(methoxymethyl)cyclohexyl]oxypyrrolidine-1-carbonyl]-3,7-dioxo-7-prop-2-enoxy-1-tritylsulfanylheptan-2-yl]amino]-3-methyl-5,8-dioxooctan-4-yl]amino]-4-oxobutanoyl]-8b-hydroxy-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carboxylate?
The IUPAC name of tert-butyl 2-[4-[[8-[[(5S)-5-[(2S)-2-[[(4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[3-(methoxymethyl)cyclohexyl]oxypyrrolidine-1-carbonyl]-3,7-dioxo-7-prop-2-enoxy-1-tritylsulfanylheptan-2-yl]amino]-3-methyl-5,8-dioxooctan-4-yl]amino]-4-oxobutanoyl]-8b-hydroxy-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carboxylate (CID 162007166) is tert-butyl 2-[4-[[8-[[(5S)-5-[(2S)-2-[[(4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[3-(methoxymethyl)cyclohexyl]oxypyrrolidine-1-carbonyl]-3,7-dioxo-7-prop-2-enoxy-1-tritylsulfanylheptan-2-yl]amino]-3-methyl-5,8-dioxooctan-4-yl]amino]-4-oxobutanoyl]-8b-hydroxy-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[[8-[[(5S)-5-[(2S)-2-[[(4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[3-(methoxymethyl)cyclohexyl]oxypyrrolidine-1-carbonyl]-3,7-dioxo-7-prop-2-enoxy-1-tritylsulfanylheptan-2-yl]amino]-3-methyl-5,8-dioxooctan-4-yl]amino]-4-oxobutanoyl]-8b-hydroxy-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[[8-[[(5S)-5-[(2S)-2-[[(4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[3-(methoxymethyl)cyclohexyl]oxypyrrolidine-1-carbonyl]-3,7-dioxo-7-prop-2-enoxy-1-tritylsulfanylheptan-2-yl]amino]-3-methyl-5,8-dioxooctan-4-yl]amino]-4-oxobutanoyl]-8b-hydroxy-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carboxylate is C=CCOC(=O)C[C@H](CC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCC(=O)C(NC(=O)CCC(=O)C1CC2(O)c3ccccc3CC2N1C(=O)OC(C)(C)C)C(C)CC)C(=O)N1CC(OC2CCCC(COC)C2)C[C@H]1C(=O)NC(C(=O)OC(C)(C)C)C(C)[C@H](COC(C)=O)OC(C)=O.
What is the InChIKey of tert-butyl 2-[4-[[8-[[(5S)-5-[(2S)-2-[[(4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[3-(methoxymethyl)cyclohexyl]oxypyrrolidine-1-carbonyl]-3,7-dioxo-7-prop-2-enoxy-1-tritylsulfanylheptan-2-yl]amino]-3-methyl-5,8-dioxooctan-4-yl]amino]-4-oxobutanoyl]-8b-hydroxy-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carboxylate?
The InChIKey is WKKTXBKYLSTBTM-GBXVNFAISA-N. The full InChI is InChI=1S/C86H113N5O20S/c1-14-42-106-76(99)46-59(80(101)90-49-64(109-63-36-27-28-57(43-63)50-105-13)47-67(90)79(100)89-78(81(102)110-83(7,8)9)54(4)72(108-56(6)93)51-107-55(5)92)44-71(96)66(52-112-86(60-30-19-16-20-31-60,61-32-21-17-22-33-61)62-34-23-18-24-35-62)87-74(97)41-39-70(95)77(53(3)15-2)88-75(98)40-38-69(94)68-48-85(104)65-37-26-25-29-58(65)45-73(85)91(68)82(103)111-84(10,11)12/h14,16-26,29-35,37,53-54,57,59,63-64,66-68,72-73,77-78,104H,1,15,27-28,36,38-52H2,2-13H3,(H,87,97)(H,88,98)(H,89,100)/t53?,54?,57?,59-,63?,64?,66?,67-,68?,72-,73?,77?,78?,85?/m0/s1.
What are the key properties of tert-butyl 2-[4-[[8-[[(5S)-5-[(2S)-2-[[(4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[3-(methoxymethyl)cyclohexyl]oxypyrrolidine-1-carbonyl]-3,7-dioxo-7-prop-2-enoxy-1-tritylsulfanylheptan-2-yl]amino]-3-methyl-5,8-dioxooctan-4-yl]amino]-4-oxobutanoyl]-8b-hydroxy-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carboxylate?
tert-butyl 2-[4-[[8-[[(5S)-5-[(2S)-2-[[(4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[3-(methoxymethyl)cyclohexyl]oxypyrrolidine-1-carbonyl]-3,7-dioxo-7-prop-2-enoxy-1-tritylsulfanylheptan-2-yl]amino]-3-methyl-5,8-dioxooctan-4-yl]amino]-4-oxobutanoyl]-8b-hydroxy-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carboxylate has a molecular weight of 1568.93 g/mol, XLogP of 10.09, 38 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[8-[[(5S)-5-[(2S)-2-[[(4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[3-(methoxymethyl)cyclohexyl]oxypyrrolidine-1-carbonyl]-3,7-dioxo-7-prop-2-enoxy-1-tritylsulfanylheptan-2-yl]amino]-3-methyl-5,8-dioxooctan-4-yl]amino]-4-oxobutanoyl]-8b-hydroxy-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carboxylate is sourced from PubChem (CID 162007166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).