(4S)-5-amino-4-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-6-(hexadecanoylamino)hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

C87H112N10O27 — CID 171343948

IUPAC(4S)-5-amino-4-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-6-(hexadecanoylamino)hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C87H112N10O27/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-72(102)89-41-16-15-17-64(80(114)94-67(36-40-77(110)111)83(117)97-68(46-52-19-24-55(98)25-20-52)84(118)92-63(78(88)112)33-37-74(104)105)93-82(116)66(35-39-76(108)109)95-85(119)69(47-53-21-26-56(99)27-22-53)96-81(115)65(34-38-75(106)107)91-73(103)51-122-45-44-121-43-42-90-79(113)54-23-30-60-59(48-54)86(120)124-87(60)61-31-28-57(100)49-70(61)123-71-50-58(101)29-32-62(71)87/h19-32,48-50,63-69,98-101H,2-18,33-47,51H2,1H3,(H2,88,112)(H,89,102)(H,90,113)(H,91,103)(H,92,118)(H,93,116)(H,94,114)(H,95,119)(H,96,115)(H,97,117)(H,104,105)(H,106,107)(H,108,109)(H,110,111)/t63-,64-,65-,66-,67-,68-,69-/m0/s1
InChIKeyKJUWGHYRRPQMKH-MOTFGSSMSA-N
MW1729.90 g/mol
LogP5.43
Rot. Bonds58

About (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-6-(hexadecanoylamino)hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-6-(hexadecanoylamino)hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 171343948) has the molecular formula C87H112N10O27 and a molecular weight of 1729.90 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-6-(hexadecanoylamino)hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-6-(hexadecanoylamino)hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
PubChem CID171343948
Molecular FormulaC87H112N10O27
Molecular Weight1729.90 g/mol
Exact Mass1728.77
IUPAC Name(4S)-5-amino-4-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-6-(hexadecanoylamino)hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C87H112N10O27/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-72(102)89-41-16-15-17-64(80(114)94-67(36-40-77(110)111)83(117)97-68(46-52-19-24-55(98)25-20-52)84(118)92-63(78(88)112)33-37-74(104)105)93-82(116)66(35-39-76(108)109)95-85(119)69(47-53-21-26-56(99)27-22-53)96-81(115)65(34-38-75(106)107)91-73(103)51-122-45-44-121-43-42-90-79(113)54-23-30-60-59(48-54)86(120)124-87(60)61-31-28-57(100)49-70(61)123-71-50-58(101)29-32-62(71)87/h19-32,48-50,63-69,98-101H,2-18,33-47,51H2,1H3,(H2,88,112)(H,89,102)(H,90,113)(H,91,103)(H,92,118)(H,93,116)(H,94,114)(H,95,119)(H,96,115)(H,97,117)(H,104,105)(H,106,107)(H,108,109)(H,110,111)/t63-,64-,65-,66-,67-,68-,69-/m0/s1
InChIKeyKJUWGHYRRPQMKH-MOTFGSSMSA-N
XLogP5.43
TPSA589.10 Ų
H-Bond Donors18
H-Bond Acceptors23
Rotatable Bonds58
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001729.90
LogP ≤ 55.43
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-6-(hexadecanoylamino)hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-6-(hexadecanoylamino)hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-6-(hexadecanoylamino)hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (CID 171343948) is (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-6-(hexadecanoylamino)hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-6-(hexadecanoylamino)hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-6-(hexadecanoylamino)hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O.
What is the InChIKey of (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-6-(hexadecanoylamino)hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is KJUWGHYRRPQMKH-MOTFGSSMSA-N. The full InChI is InChI=1S/C87H112N10O27/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-72(102)89-41-16-15-17-64(80(114)94-67(36-40-77(110)111)83(117)97-68(46-52-19-24-55(98)25-20-52)84(118)92-63(78(88)112)33-37-74(104)105)93-82(116)66(35-39-76(108)109)95-85(119)69(47-53-21-26-56(99)27-22-53)96-81(115)65(34-38-75(106)107)91-73(103)51-122-45-44-121-43-42-90-79(113)54-23-30-60-59(48-54)86(120)124-87(60)61-31-28-57(100)49-70(61)123-71-50-58(101)29-32-62(71)87/h19-32,48-50,63-69,98-101H,2-18,33-47,51H2,1H3,(H2,88,112)(H,89,102)(H,90,113)(H,91,103)(H,92,118)(H,93,116)(H,94,114)(H,95,119)(H,96,115)(H,97,117)(H,104,105)(H,106,107)(H,108,109)(H,110,111)/t63-,64-,65-,66-,67-,68-,69-/m0/s1.
What are the key properties of (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-6-(hexadecanoylamino)hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-6-(hexadecanoylamino)hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1729.90 g/mol, XLogP of 5.43, 58 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-6-(hexadecanoylamino)hexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 171343948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).