(2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid

C88H106N12O19 — CID 162659881

IUPAC(2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc2OCCc2c[nH]c3ccccc23)c(OCCc2c[nH]c3ccccc23)c1)C(=O)O
InChIInChI=1S/C88H106N12O19/c1-55(2)45-75(87(109)110)99-83(105)57-21-23-71(77(49-57)118-33-29-59-51-91-67-17-9-5-13-63(59)67)97-85(107)73(47-61-53-93-69-19-11-7-15-65(61)69)95-81(103)27-25-79(101)89-31-35-113-37-39-115-41-43-117-44-42-116-40-38-114-36-32-90-80(102)26-28-82(104)96-74(48-62-54-94-70-20-12-8-16-66(62)70)86(108)98-72-24-22-58(84(106)100-76(88(111)112)46-56(3)4)50-78(72)119-34-30-60-52-92-68-18-10-6-14-64(60)68/h5-24,49-56,73-76,91-94H,25-48H2,1-4H3,(H,89,101)(H,90,102)(H,95,103)(H,96,104)(H,97,107)(H,98,108)(H,99,105)(H,100,106)(H,109,110)(H,111,112)/t73-,74-,75-,76-/m0/s1
InChIKeyZCHUUADKMMVDSI-OABUWXRUSA-N
MW1635.88 g/mol
LogP9.22
Rot. Bonds52

About (2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid

(2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid (PubChem CID 162659881) has the molecular formula C88H106N12O19 and a molecular weight of 1635.88 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
PubChem CID162659881
Molecular FormulaC88H106N12O19
Molecular Weight1635.88 g/mol
Exact Mass1634.77
IUPAC Name(2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc2OCCc2c[nH]c3ccccc23)c(OCCc2c[nH]c3ccccc23)c1)C(=O)O
InChIInChI=1S/C88H106N12O19/c1-55(2)45-75(87(109)110)99-83(105)57-21-23-71(77(49-57)118-33-29-59-51-91-67-17-9-5-13-63(59)67)97-85(107)73(47-61-53-93-69-19-11-7-15-65(61)69)95-81(103)27-25-79(101)89-31-35-113-37-39-115-41-43-117-44-42-116-40-38-114-36-32-90-80(102)26-28-82(104)96-74(48-62-54-94-70-20-12-8-16-66(62)70)86(108)98-72-24-22-58(84(106)100-76(88(111)112)46-56(3)4)50-78(72)119-34-30-60-52-92-68-18-10-6-14-64(60)68/h5-24,49-56,73-76,91-94H,25-48H2,1-4H3,(H,89,101)(H,90,102)(H,95,103)(H,96,104)(H,97,107)(H,98,108)(H,99,105)(H,100,106)(H,109,110)(H,111,112)/t73-,74-,75-,76-/m0/s1
InChIKeyZCHUUADKMMVDSI-OABUWXRUSA-N
XLogP9.22
TPSA435.17 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds52
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001635.88
LogP ≤ 59.22
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(3R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1R)-2-carbamoyl-1-(furan-2-yl)prop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
CID 71605419
(3S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1R)-2-carbamoyl-1-(furan-2-yl)prop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
CID 71605421
(3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(1R)-2-carbamoyl-1-(furan-2-yl)prop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
CID 71605589
(3S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(1R)-2-carbamoyl-1-(furan-2-yl)prop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
CID 71605756
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(5-methoxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]-4-oxobutanoic acid
CID 14991576
H-Asp-Tyr-D-Trp-Val-D-Trp-D-Trp-D-Trp-OH
CID 44324698
[4-[(1E,6E)-7-[4-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 46881236
(2S)-2-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 57404299
(2S)-2-[[4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 57404300
4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid
CID 70688002
(3S)-3-amino-4-[4-[[(2S)-1-carboxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid
CID 70694224
benzyl (2S)-2-[[4-amino-3-[[(2S)-2-amino-4-(4-phenylmethoxyphenyl)butanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118734254

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid (CID 162659881) is (2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc2OCCc2c[nH]c3ccccc23)c(OCCc2c[nH]c3ccccc23)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid?
The InChIKey is ZCHUUADKMMVDSI-OABUWXRUSA-N. The full InChI is InChI=1S/C88H106N12O19/c1-55(2)45-75(87(109)110)99-83(105)57-21-23-71(77(49-57)118-33-29-59-51-91-67-17-9-5-13-63(59)67)97-85(107)73(47-61-53-93-69-19-11-7-15-65(61)69)95-81(103)27-25-79(101)89-31-35-113-37-39-115-41-43-117-44-42-116-40-38-114-36-32-90-80(102)26-28-82(104)96-74(48-62-54-94-70-20-12-8-16-66(62)70)86(108)98-72-24-22-58(84(106)100-76(88(111)112)46-56(3)4)50-78(72)119-34-30-60-52-92-68-18-10-6-14-64(60)68/h5-24,49-56,73-76,91-94H,25-48H2,1-4H3,(H,89,101)(H,90,102)(H,95,103)(H,96,104)(H,97,107)(H,98,108)(H,99,105)(H,100,106)(H,109,110)(H,111,112)/t73-,74-,75-,76-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid has a molecular weight of 1635.88 g/mol, XLogP of 9.22, 52 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 162659881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).