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

C82H94N12O15 — CID 163201779

IUPAC(2S)-2-[[4-[[(2S)-2-[[4-[4-[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]butylamino]-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)NCCCCOCCNC(=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/C82H94N12O15/c1-49(2)39-69(81(103)104)93-77(99)51-23-25-65(71(43-51)108-36-31-53-45-85-61-19-9-5-15-57(53)61)91-79(101)67(41-55-47-87-63-21-11-7-17-59(55)63)89-75(97)29-27-73(95)83-33-13-14-35-107-38-34-84-74(96)28-30-76(98)90-68(42-56-48-88-64-22-12-8-18-60(56)64)80(102)92-66-26-24-52(78(100)94-70(82(105)106)40-50(3)4)44-72(66)109-37-32-54-46-86-62-20-10-6-16-58(54)62/h5-12,15-26,43-50,67-70,85-88H,13-14,27-42H2,1-4H3,(H,83,95)(H,84,96)(H,89,97)(H,90,98)(H,91,101)(H,92,102)(H,93,99)(H,94,100)(H,103,104)(H,105,106)/t67-,68-,69-,70-/m0/s1
InChIKeyMJIYWWIPCFNUTN-AISHKCIFSA-N
MW1487.72 g/mol
LogP9.93
Rot. Bonds42

About (2S)-2-[[4-[[(2S)-2-[[4-[4-[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]butylamino]-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-[4-[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]butylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid (PubChem CID 163201779) has the molecular formula C82H94N12O15 and a molecular weight of 1487.72 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-[[4-[4-[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]butylamino]-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-[4-[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]butylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
PubChem CID163201779
Molecular FormulaC82H94N12O15
Molecular Weight1487.72 g/mol
Exact Mass1486.70
IUPAC Name(2S)-2-[[4-[[(2S)-2-[[4-[4-[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]butylamino]-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)NCCCCOCCNC(=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/C82H94N12O15/c1-49(2)39-69(81(103)104)93-77(99)51-23-25-65(71(43-51)108-36-31-53-45-85-61-19-9-5-15-57(53)61)91-79(101)67(41-55-47-87-63-21-11-7-17-59(55)63)89-75(97)29-27-73(95)83-33-13-14-35-107-38-34-84-74(96)28-30-76(98)90-68(42-56-48-88-64-22-12-8-18-60(56)64)80(102)92-66-26-24-52(78(100)94-70(82(105)106)40-50(3)4)44-72(66)109-37-32-54-46-86-62-20-10-6-16-58(54)62/h5-12,15-26,43-50,67-70,85-88H,13-14,27-42H2,1-4H3,(H,83,95)(H,84,96)(H,89,97)(H,90,98)(H,91,101)(H,92,102)(H,93,99)(H,94,100)(H,103,104)(H,105,106)/t67-,68-,69-,70-/m0/s1
InChIKeyMJIYWWIPCFNUTN-AISHKCIFSA-N
XLogP9.93
TPSA398.25 Ų
H-Bond Donors14
H-Bond Acceptors13
Rotatable Bonds42
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001487.72
LogP ≤ 59.93
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-[4-[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]butylamino]-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

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-[4-[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]butylamino]-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-[4-[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]butylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid (CID 163201779) is (2S)-2-[[4-[[(2S)-2-[[4-[4-[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]butylamino]-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-[4-[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]butylamino]-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-[4-[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]butylamino]-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)NCCCCOCCNC(=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-[4-[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]butylamino]-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 MJIYWWIPCFNUTN-AISHKCIFSA-N. The full InChI is InChI=1S/C82H94N12O15/c1-49(2)39-69(81(103)104)93-77(99)51-23-25-65(71(43-51)108-36-31-53-45-85-61-19-9-5-15-57(53)61)91-79(101)67(41-55-47-87-63-21-11-7-17-59(55)63)89-75(97)29-27-73(95)83-33-13-14-35-107-38-34-84-74(96)28-30-76(98)90-68(42-56-48-88-64-22-12-8-18-60(56)64)80(102)92-66-26-24-52(78(100)94-70(82(105)106)40-50(3)4)44-72(66)109-37-32-54-46-86-62-20-10-6-16-58(54)62/h5-12,15-26,43-50,67-70,85-88H,13-14,27-42H2,1-4H3,(H,83,95)(H,84,96)(H,89,97)(H,90,98)(H,91,101)(H,92,102)(H,93,99)(H,94,100)(H,103,104)(H,105,106)/t67-,68-,69-,70-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-[[4-[4-[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]butylamino]-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-[4-[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]butylamino]-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 1487.72 g/mol, XLogP of 9.93, 42 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-[4-[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]butylamino]-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 163201779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).