ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[4-hydroxy-3-[[2-[[1-[2-hydroxy-5-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C70H113N7O18 — CID 130176741

IUPACditert-butyl (2S)-2-[[(2S)-6-[6-[3-[4-hydroxy-3-[[2-[[1-[2-hydroxy-5-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCc1ccc(O)c(CN(CCNC(CC(=O)OC(C)(C)C)c2cc(CCC(=O)NCC(=O)OC(C)(C)C)ccc2O)CC(=O)OC(C)(C)C)c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C70H113N7O18/c1-65(2,3)90-58(83)35-30-51(63(88)95-70(16,17)18)76-64(89)75-50(62(87)94-69(13,14)15)24-21-23-37-72-55(80)25-20-19-22-36-73-56(81)33-28-46-26-31-53(78)48(40-46)44-77(45-61(86)93-68(10,11)12)39-38-71-52(42-59(84)91-66(4,5)6)49-41-47(27-32-54(49)79)29-34-57(82)74-43-60(85)92-67(7,8)9/h26-27,31-32,40-41,50-52,71,78-79H,19-25,28-30,33-39,42-45H2,1-18H3,(H,72,80)(H,73,81)(H,74,82)(H2,75,76,89)/t50-,51-,52?/m0/s1
InChIKeyZRECDLXBZGYQQO-IKEIDAILSA-N
MW1340.70 g/mol
LogP8.43
Rot. Bonds37

About ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[4-hydroxy-3-[[2-[[1-[2-hydroxy-5-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[4-hydroxy-3-[[2-[[1-[2-hydroxy-5-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 130176741) has the molecular formula C70H113N7O18 and a molecular weight of 1340.70 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[4-hydroxy-3-[[2-[[1-[2-hydroxy-5-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[(2S)-6-[6-[3-[4-hydroxy-3-[[2-[[1-[2-hydroxy-5-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
PubChem CID130176741
Molecular FormulaC70H113N7O18
Molecular Weight1340.70 g/mol
Exact Mass1339.81
IUPAC Nameditert-butyl (2S)-2-[[(2S)-6-[6-[3-[4-hydroxy-3-[[2-[[1-[2-hydroxy-5-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCc1ccc(O)c(CN(CCNC(CC(=O)OC(C)(C)C)c2cc(CCC(=O)NCC(=O)OC(C)(C)C)ccc2O)CC(=O)OC(C)(C)C)c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C70H113N7O18/c1-65(2,3)90-58(83)35-30-51(63(88)95-70(16,17)18)76-64(89)75-50(62(87)94-69(13,14)15)24-21-23-37-72-55(80)25-20-19-22-36-73-56(81)33-28-46-26-31-53(78)48(40-46)44-77(45-61(86)93-68(10,11)12)39-38-71-52(42-59(84)91-66(4,5)6)49-41-47(27-32-54(49)79)29-34-57(82)74-43-60(85)92-67(7,8)9/h26-27,31-32,40-41,50-52,71,78-79H,19-25,28-30,33-39,42-45H2,1-18H3,(H,72,80)(H,73,81)(H,74,82)(H2,75,76,89)/t50-,51-,52?/m0/s1
InChIKeyZRECDLXBZGYQQO-IKEIDAILSA-N
XLogP8.43
TPSA341.96 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds37
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001340.70
LogP ≤ 58.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[4-hydroxy-3-[[2-[[1-[2-hydroxy-5-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate with MolForge

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Related Compounds

2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 72661572
ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[3-[(4-methoxyphenyl)methoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 129315497
ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[2-[(4-methoxyphenyl)methoxy]-5-(3-oxobutyl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
CID 130187851
ditert-butyl (2S)-2-[[(2S)-6-[[8-[[(2R)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155005934
carbon dioxide;ditert-butyl (2S)-2-[[(3S)-7-[6-[3-[5-[(4-methoxyphenyl)methoxy]-6-[[2-[[2-[(4-methoxyphenyl)methoxy]-5-(3-oxobutyl)phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]methyl]-2-pyridinyl]propanoylamino]hexanoylamino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
CID 161083150
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[4-(4-trimethylstannylphenyl)butanoylamino]pentan-2-yl]carbamoylamino]pentanedioate
CID 140828337
tert-butyl formate;ditert-butyl 2-[[6-[[8-(5-aminopentylamino)-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 145300742
ditert-butyl (2S)-2-[[(2S)-6-[11-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methyl-[[5-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-1H-imidazol-2-yl]methyl]amino]undecanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 122471522
ditert-butyl (2S)-2-[[(2S)-6-[[8-[[8-[3-iodo-4-[[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]methyl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-2-yl]amino]-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 157162129
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 121295139
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-7-(11-piperazin-1-ylundecanoylamino)heptan-2-yl]carbamoylamino]pentanedioate
CID 138627604
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]pentanedioate;sulfane
CID 165064031

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[4-hydroxy-3-[[2-[[1-[2-hydroxy-5-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[4-hydroxy-3-[[2-[[1-[2-hydroxy-5-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 130176741) is ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[4-hydroxy-3-[[2-[[1-[2-hydroxy-5-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[4-hydroxy-3-[[2-[[1-[2-hydroxy-5-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[4-hydroxy-3-[[2-[[1-[2-hydroxy-5-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCc1ccc(O)c(CN(CCNC(CC(=O)OC(C)(C)C)c2cc(CCC(=O)NCC(=O)OC(C)(C)C)ccc2O)CC(=O)OC(C)(C)C)c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[4-hydroxy-3-[[2-[[1-[2-hydroxy-5-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?
The InChIKey is ZRECDLXBZGYQQO-IKEIDAILSA-N. The full InChI is InChI=1S/C70H113N7O18/c1-65(2,3)90-58(83)35-30-51(63(88)95-70(16,17)18)76-64(89)75-50(62(87)94-69(13,14)15)24-21-23-37-72-55(80)25-20-19-22-36-73-56(81)33-28-46-26-31-53(78)48(40-46)44-77(45-61(86)93-68(10,11)12)39-38-71-52(42-59(84)91-66(4,5)6)49-41-47(27-32-54(49)79)29-34-57(82)74-43-60(85)92-67(7,8)9/h26-27,31-32,40-41,50-52,71,78-79H,19-25,28-30,33-39,42-45H2,1-18H3,(H,72,80)(H,73,81)(H,74,82)(H2,75,76,89)/t50-,51-,52?/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[4-hydroxy-3-[[2-[[1-[2-hydroxy-5-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?
ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[4-hydroxy-3-[[2-[[1-[2-hydroxy-5-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 1340.70 g/mol, XLogP of 8.43, 37 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[4-hydroxy-3-[[2-[[1-[2-hydroxy-5-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 130176741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).