(2S)-2-[[4-[[(2S)-2-[[4-[12-[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]dodecylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid

C90H110N12O15 — CID 163202466

IUPAC(2S)-2-[[4-[[(2S)-2-[[4-[12-[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]dodecylamino]-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)NCCCCCCCCCCCCOCCNC(=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/C90H110N12O15/c1-57(2)47-77(89(111)112)101-85(107)59-31-33-73(79(51-59)116-44-39-61-53-93-69-27-17-13-23-65(61)69)99-87(109)75(49-63-55-95-71-29-19-15-25-67(63)71)97-83(105)37-35-81(103)91-41-21-11-9-7-5-6-8-10-12-22-43-115-46-42-92-82(104)36-38-84(106)98-76(50-64-56-96-72-30-20-16-26-68(64)72)88(110)100-74-34-32-60(86(108)102-78(90(113)114)48-58(3)4)52-80(74)117-45-40-62-54-94-70-28-18-14-24-66(62)70/h13-20,23-34,51-58,75-78,93-96H,5-12,21-22,35-50H2,1-4H3,(H,91,103)(H,92,104)(H,97,105)(H,98,106)(H,99,109)(H,100,110)(H,101,107)(H,102,108)(H,111,112)(H,113,114)/t75-,76-,77-,78-/m0/s1
InChIKeyPHZYPPBKNLNASY-SUQUETHFSA-N
MW1599.94 g/mol
LogP13.06
Rot. Bonds50

About (2S)-2-[[4-[[(2S)-2-[[4-[12-[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]dodecylamino]-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-[12-[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]dodecylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid (PubChem CID 163202466) has the molecular formula C90H110N12O15 and a molecular weight of 1599.94 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-[[4-[12-[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]dodecylamino]-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-[12-[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]dodecylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
PubChem CID163202466
Molecular FormulaC90H110N12O15
Molecular Weight1599.94 g/mol
Exact Mass1598.82
IUPAC Name(2S)-2-[[4-[[(2S)-2-[[4-[12-[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]dodecylamino]-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)NCCCCCCCCCCCCOCCNC(=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/C90H110N12O15/c1-57(2)47-77(89(111)112)101-85(107)59-31-33-73(79(51-59)116-44-39-61-53-93-69-27-17-13-23-65(61)69)99-87(109)75(49-63-55-95-71-29-19-15-25-67(63)71)97-83(105)37-35-81(103)91-41-21-11-9-7-5-6-8-10-12-22-43-115-46-42-92-82(104)36-38-84(106)98-76(50-64-56-96-72-30-20-16-26-68(64)72)88(110)100-74-34-32-60(86(108)102-78(90(113)114)48-58(3)4)52-80(74)117-45-40-62-54-94-70-28-18-14-24-66(62)70/h13-20,23-34,51-58,75-78,93-96H,5-12,21-22,35-50H2,1-4H3,(H,91,103)(H,92,104)(H,97,105)(H,98,106)(H,99,109)(H,100,110)(H,101,107)(H,102,108)(H,111,112)(H,113,114)/t75-,76-,77-,78-/m0/s1
InChIKeyPHZYPPBKNLNASY-SUQUETHFSA-N
XLogP13.06
TPSA398.25 Ų
H-Bond Donors14
H-Bond Acceptors13
Rotatable Bonds50
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001599.94
LogP ≤ 513.06
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[[(2S)-2-[[4-[12-[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]dodecylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pasireotide Diaspartate
CID 70788982
(2S)-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-2-carboxamide
CID 60168107
(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
2-[(R)-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enoic acid
CID 71719454
(2S)-2-[[3-[(4-chlorophenyl)methoxy]-4-[[4-[2-[2-[2-[2-[[4-[2-[(4-chlorophenyl)methoxy]-4-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]anilino]-4-oxo-butanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-butanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 129909014
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S)-2-[[4-[12-[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]dodecylamino]-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-[12-[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]dodecylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid (CID 163202466) is (2S)-2-[[4-[[(2S)-2-[[4-[12-[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]dodecylamino]-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-[12-[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]dodecylamino]-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-[12-[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]dodecylamino]-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)NCCCCCCCCCCCCOCCNC(=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-[12-[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]dodecylamino]-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 PHZYPPBKNLNASY-SUQUETHFSA-N. The full InChI is InChI=1S/C90H110N12O15/c1-57(2)47-77(89(111)112)101-85(107)59-31-33-73(79(51-59)116-44-39-61-53-93-69-27-17-13-23-65(61)69)99-87(109)75(49-63-55-95-71-29-19-15-25-67(63)71)97-83(105)37-35-81(103)91-41-21-11-9-7-5-6-8-10-12-22-43-115-46-42-92-82(104)36-38-84(106)98-76(50-64-56-96-72-30-20-16-26-68(64)72)88(110)100-74-34-32-60(86(108)102-78(90(113)114)48-58(3)4)52-80(74)117-45-40-62-54-94-70-28-18-14-24-66(62)70/h13-20,23-34,51-58,75-78,93-96H,5-12,21-22,35-50H2,1-4H3,(H,91,103)(H,92,104)(H,97,105)(H,98,106)(H,99,109)(H,100,110)(H,101,107)(H,102,108)(H,111,112)(H,113,114)/t75-,76-,77-,78-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-[[4-[12-[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]dodecylamino]-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-[12-[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]dodecylamino]-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 1599.94 g/mol, XLogP of 13.06, 50 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S)-2-[[4-[12-[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]dodecylamino]-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 163202466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).