(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]hexanoic acid

C58H98N6O20S — CID 176975716

IUPAC(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)OCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C58H98N6O20S/c1-57(2,3)83-53(69)25-20-18-16-14-12-10-8-7-9-11-13-15-17-19-24-50(66)62-48(55(72)84-58(4,5)6)30-31-49(65)60-33-35-78-37-40-81-44-52(68)61-34-36-79-38-39-80-43-51(67)59-32-22-21-23-47(54(70)71)63-56(73)82-41-42-85(76,77)46-28-26-45(27-29-46)64(74)75/h26-29,47-48H,7-25,30-44H2,1-6H3,(H,59,67)(H,60,65)(H,61,68)(H,62,66)(H,63,73)(H,70,71)/t47-,48-/m0/s1
InChIKeySDLOYCFQMFJWNG-CRKOEVGVSA-N
MW1231.51 g/mol
LogP6.32
Rot. Bonds50

About (2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]hexanoic acid

(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]hexanoic acid (PubChem CID 176975716) has the molecular formula C58H98N6O20S and a molecular weight of 1231.51 g/mol. Its IUPAC name is (2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]hexanoic acid
PubChem CID176975716
Molecular FormulaC58H98N6O20S
Molecular Weight1231.51 g/mol
Exact Mass1230.66
IUPAC Name(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)OCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C58H98N6O20S/c1-57(2,3)83-53(69)25-20-18-16-14-12-10-8-7-9-11-13-15-17-19-24-50(66)62-48(55(72)84-58(4,5)6)30-31-49(65)60-33-35-78-37-40-81-44-52(68)61-34-36-79-38-39-80-43-51(67)59-32-22-21-23-47(54(70)71)63-56(73)82-41-42-85(76,77)46-28-26-45(27-29-46)64(74)75/h26-29,47-48H,7-25,30-44H2,1-6H3,(H,59,67)(H,60,65)(H,61,68)(H,62,66)(H,63,73)(H,70,71)/t47-,48-/m0/s1
InChIKeySDLOYCFQMFJWNG-CRKOEVGVSA-N
XLogP6.32
TPSA358.83 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds50
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001231.51
LogP ≤ 56.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]hexanoic acid with MolForge

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Related Compounds

(2S)-2-[2-(benzenesulfonyl)ethoxycarbonylamino]-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 171512682
(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]-5-oxopentanoic acid
CID 134920353
(2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 171512675
2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid
CID 86644529
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[2-[3-[2-[2-[3-[[5-[(2-methylpropan-2-yl)oxy]-4-[8-[9-[(2-methylpropan-2-yl)oxy]-9-oxononyl]sulfanyloctanoylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]hexanoic acid
CID 121482248
tert-butyl 18-[[(2S)-5-[2-[2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
CID 168749270
tert-butyl 9-[9-[[(2S)-5-[2-[2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-9-oxononoxy]nonanoate
CID 168721498
2-[2-[5-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
CID 152960114
16-[[(2S)-5-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-16-oxohexadecanoic acid
CID 121439554
tert-butyl 18-[[6-[3-[2-[2-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate
CID 135285152
(2S)-2-amino-6-[6-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid
CID 177135848
20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 138545383

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]hexanoic acid (CID 176975716) is (2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)OCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]hexanoic acid?
The InChIKey is SDLOYCFQMFJWNG-CRKOEVGVSA-N. The full InChI is InChI=1S/C58H98N6O20S/c1-57(2,3)83-53(69)25-20-18-16-14-12-10-8-7-9-11-13-15-17-19-24-50(66)62-48(55(72)84-58(4,5)6)30-31-49(65)60-33-35-78-37-40-81-44-52(68)61-34-36-79-38-39-80-43-51(67)59-32-22-21-23-47(54(70)71)63-56(73)82-41-42-85(76,77)46-28-26-45(27-29-46)64(74)75/h26-29,47-48H,7-25,30-44H2,1-6H3,(H,59,67)(H,60,65)(H,61,68)(H,62,66)(H,63,73)(H,70,71)/t47-,48-/m0/s1.
What are the key properties of (2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]hexanoic acid?
(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]hexanoic acid has a molecular weight of 1231.51 g/mol, XLogP of 6.32, 50 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[2-(4-nitrophenyl)sulfonylethoxycarbonylamino]hexanoic acid is sourced from PubChem (CID 176975716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).