(2S)-2-[[4-[[(2S)-2-[[4-[6-[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]hexylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid

C84H98N12O15 — CID 163202403

IUPAC(2S)-2-[[4-[[(2S)-2-[[4-[6-[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]hexylamino]-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)NCCCCCCOCCNC(=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/C84H98N12O15/c1-51(2)41-71(83(105)106)95-79(101)53-25-27-67(73(45-53)110-38-33-55-47-87-63-21-11-7-17-59(55)63)93-81(103)69(43-57-49-89-65-23-13-9-19-61(57)65)91-77(99)31-29-75(97)85-35-15-5-6-16-37-109-40-36-86-76(98)30-32-78(100)92-70(44-58-50-90-66-24-14-10-20-62(58)66)82(104)94-68-28-26-54(80(102)96-72(84(107)108)42-52(3)4)46-74(68)111-39-34-56-48-88-64-22-12-8-18-60(56)64/h7-14,17-28,45-52,69-72,87-90H,5-6,15-16,29-44H2,1-4H3,(H,85,97)(H,86,98)(H,91,99)(H,92,100)(H,93,103)(H,94,104)(H,95,101)(H,96,102)(H,105,106)(H,107,108)/t69-,70-,71-,72-/m0/s1
InChIKeyDGWHVQVJNDZCMG-PMXBDCNTSA-N
MW1515.78 g/mol
LogP10.72
Rot. Bonds44

About (2S)-2-[[4-[[(2S)-2-[[4-[6-[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]hexylamino]-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-[6-[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]hexylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid (PubChem CID 163202403) has the molecular formula C84H98N12O15 and a molecular weight of 1515.78 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-[[4-[6-[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]hexylamino]-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-[6-[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]hexylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
PubChem CID163202403
Molecular FormulaC84H98N12O15
Molecular Weight1515.78 g/mol
Exact Mass1514.73
IUPAC Name(2S)-2-[[4-[[(2S)-2-[[4-[6-[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]hexylamino]-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)NCCCCCCOCCNC(=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/C84H98N12O15/c1-51(2)41-71(83(105)106)95-79(101)53-25-27-67(73(45-53)110-38-33-55-47-87-63-21-11-7-17-59(55)63)93-81(103)69(43-57-49-89-65-23-13-9-19-61(57)65)91-77(99)31-29-75(97)85-35-15-5-6-16-37-109-40-36-86-76(98)30-32-78(100)92-70(44-58-50-90-66-24-14-10-20-62(58)66)82(104)94-68-28-26-54(80(102)96-72(84(107)108)42-52(3)4)46-74(68)111-39-34-56-48-88-64-22-12-8-18-60(56)64/h7-14,17-28,45-52,69-72,87-90H,5-6,15-16,29-44H2,1-4H3,(H,85,97)(H,86,98)(H,91,99)(H,92,100)(H,93,103)(H,94,104)(H,95,101)(H,96,102)(H,105,106)(H,107,108)/t69-,70-,71-,72-/m0/s1
InChIKeyDGWHVQVJNDZCMG-PMXBDCNTSA-N
XLogP10.72
TPSA398.25 Ų
H-Bond Donors14
H-Bond Acceptors13
Rotatable Bonds44
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001515.78
LogP ≤ 510.72
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-[6-[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]hexylamino]-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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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-[6-[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]hexylamino]-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-[6-[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]hexylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid (CID 163202403) is (2S)-2-[[4-[[(2S)-2-[[4-[6-[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]hexylamino]-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-[6-[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]hexylamino]-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-[6-[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]hexylamino]-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)NCCCCCCOCCNC(=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-[6-[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]hexylamino]-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 DGWHVQVJNDZCMG-PMXBDCNTSA-N. The full InChI is InChI=1S/C84H98N12O15/c1-51(2)41-71(83(105)106)95-79(101)53-25-27-67(73(45-53)110-38-33-55-47-87-63-21-11-7-17-59(55)63)93-81(103)69(43-57-49-89-65-23-13-9-19-61(57)65)91-77(99)31-29-75(97)85-35-15-5-6-16-37-109-40-36-86-76(98)30-32-78(100)92-70(44-58-50-90-66-24-14-10-20-62(58)66)82(104)94-68-28-26-54(80(102)96-72(84(107)108)42-52(3)4)46-74(68)111-39-34-56-48-88-64-22-12-8-18-60(56)64/h7-14,17-28,45-52,69-72,87-90H,5-6,15-16,29-44H2,1-4H3,(H,85,97)(H,86,98)(H,91,99)(H,92,100)(H,93,103)(H,94,104)(H,95,101)(H,96,102)(H,105,106)(H,107,108)/t69-,70-,71-,72-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-[[4-[6-[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]hexylamino]-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-[6-[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]hexylamino]-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 1515.78 g/mol, XLogP of 10.72, 44 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-[6-[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]hexylamino]-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 163202403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).