ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate

C59H85N7O13 — CID 169158828

IUPACditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)NCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C59H85N7O13/c1-57(2,3)77-50(69)34-32-45(54(73)79-59(7,8)9)66-55(74)65-44(53(72)78-58(4,5)6)31-33-48(67)60-35-23-12-10-11-22-30-49(68)63-47(39-42-26-18-14-19-27-42)52(71)64-46(38-41-24-16-13-17-25-41)51(70)61-36-37-62-56(75)76-40-43-28-20-15-21-29-43/h13-21,24-29,44-47H,10-12,22-23,30-40H2,1-9H3,(H,60,67)(H,61,70)(H,62,75)(H,63,68)(H,64,71)(H2,65,66,74)/t44-,45-,46-,47-/m0/s1
InChIKeyLSCGXUSGPARPEF-GBGBWPTHSA-N
MW1100.36 g/mol
LogP6.56
Rot. Bonds31

About ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate (PubChem CID 169158828) has the molecular formula C59H85N7O13 and a molecular weight of 1100.36 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate
PubChem CID169158828
Molecular FormulaC59H85N7O13
Molecular Weight1100.36 g/mol
Exact Mass1099.62
IUPAC Nameditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)NCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C59H85N7O13/c1-57(2,3)77-50(69)34-32-45(54(73)79-59(7,8)9)66-55(74)65-44(53(72)78-58(4,5)6)31-33-48(67)60-35-23-12-10-11-22-30-49(68)63-47(39-42-26-18-14-19-27-42)52(71)64-46(38-41-24-16-13-17-25-41)51(70)61-36-37-62-56(75)76-40-43-28-20-15-21-29-43/h13-21,24-29,44-47H,10-12,22-23,30-40H2,1-9H3,(H,60,67)(H,61,70)(H,62,75)(H,63,68)(H,64,71)(H2,65,66,74)/t44-,45-,46-,47-/m0/s1
InChIKeyLSCGXUSGPARPEF-GBGBWPTHSA-N
XLogP6.56
TPSA274.76 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001100.36
LogP ≤ 56.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate with MolForge

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Launch Full Analysis

Related Compounds

ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]pentanedioate;sulfane
CID 165064031
tert-butyl 2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[[5-[[5-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-5-oxo-4-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]hexanoate
CID 118655553
ditert-butyl (2S)-2-[[6-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 156756777
ditert-butyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanedioate
CID 15017960
5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid
CID 170690385
2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 155235911
tert-butyl 19-[[(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-19-oxononadecanoate
CID 141489252
ditert-butyl (2S)-2-[[(2S)-6-[4-[[8-[[(2S)-1-[[1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctoxy]methyl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 146234116
ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-3-(4-methoxynaphthalen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588123
tert-butyl 2-[[2-[8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 135353468
1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate
CID 163282836
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 11764995

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate (CID 169158828) is ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)NCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate?
The InChIKey is LSCGXUSGPARPEF-GBGBWPTHSA-N. The full InChI is InChI=1S/C59H85N7O13/c1-57(2,3)77-50(69)34-32-45(54(73)79-59(7,8)9)66-55(74)65-44(53(72)78-58(4,5)6)31-33-48(67)60-35-23-12-10-11-22-30-49(68)63-47(39-42-26-18-14-19-27-42)52(71)64-46(38-41-24-16-13-17-25-41)51(70)61-36-37-62-56(75)76-40-43-28-20-15-21-29-43/h13-21,24-29,44-47H,10-12,22-23,30-40H2,1-9H3,(H,60,67)(H,61,70)(H,62,75)(H,63,68)(H,64,71)(H2,65,66,74)/t44-,45-,46-,47-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate?
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 1100.36 g/mol, XLogP of 6.56, 31 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 169158828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).