(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

C58H99N5O18S — CID 171512682

IUPAC(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
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)OCCS(=O)(=O)c1ccccc1)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C58H99N5O18S/c1-57(2,3)80-53(68)30-23-18-16-14-12-10-8-7-9-11-13-15-17-22-29-50(65)62-48(55(71)81-58(4,5)6)31-32-49(64)60-34-36-75-38-41-78-45-52(67)61-35-37-76-39-40-77-44-51(66)59-33-25-24-28-47(54(69)70)63-56(72)79-42-43-82(73,74)46-26-20-19-21-27-46/h19-21,26-27,47-48H,7-18,22-25,28-45H2,1-6H3,(H,59,66)(H,60,64)(H,61,67)(H,62,65)(H,63,72)(H,69,70)/t47-,48-/m0/s1
InChIKeyFFUIOMCLZJUFMK-CRKOEVGVSA-N
MW1186.51 g/mol
LogP6.41
Rot. Bonds49

About (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

(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 (PubChem CID 171512682) has the molecular formula C58H99N5O18S and a molecular weight of 1186.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171512682
Molecular FormulaC58H99N5O18S
Molecular Weight1186.51 g/mol
Exact Mass1185.67
IUPAC Name(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
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)OCCS(=O)(=O)c1ccccc1)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C58H99N5O18S/c1-57(2,3)80-53(68)30-23-18-16-14-12-10-8-7-9-11-13-15-17-22-29-50(65)62-48(55(71)81-58(4,5)6)31-32-49(64)60-34-36-75-38-41-78-45-52(67)61-35-37-76-39-40-77-44-51(66)59-33-25-24-28-47(54(69)70)63-56(72)79-42-43-82(73,74)46-26-20-19-21-27-46/h19-21,26-27,47-48H,7-18,22-25,28-45H2,1-6H3,(H,59,66)(H,60,64)(H,61,67)(H,62,65)(H,63,72)(H,69,70)/t47-,48-/m0/s1
InChIKeyFFUIOMCLZJUFMK-CRKOEVGVSA-N
XLogP6.41
TPSA315.69 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds49
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001186.51
LogP ≤ 56.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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-(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
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
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
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
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
(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
2-[3-[2-[2-[2-[2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid
CID 91282853

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)c1ccccc1)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (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?
The InChIKey is FFUIOMCLZJUFMK-CRKOEVGVSA-N. The full InChI is InChI=1S/C58H99N5O18S/c1-57(2,3)80-53(68)30-23-18-16-14-12-10-8-7-9-11-13-15-17-22-29-50(65)62-48(55(71)81-58(4,5)6)31-32-49(64)60-34-36-75-38-41-78-45-52(67)61-35-37-76-39-40-77-44-51(66)59-33-25-24-28-47(54(69)70)63-56(72)79-42-43-82(73,74)46-26-20-19-21-27-46/h19-21,26-27,47-48H,7-18,22-25,28-45H2,1-6H3,(H,59,66)(H,60,64)(H,61,67)(H,62,65)(H,63,72)(H,69,70)/t47-,48-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1186.51 g/mol, XLogP of 6.41, 49 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171512682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).