(2S)-2-[[4-[[(2S)-2-[[4-[10-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C96H106N12O17 — CID 163202210

IUPAC(2S)-2-[[4-[[(2S)-2-[[4-[10-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1ccc(C[C@H](NC(=O)CCC(=O)NCCCCCCCCCCOCCNC(=O)CCC(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)Nc2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2OCCc2c[nH]c3ccccc23)C(=O)Nc2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2OCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C96H106N12O17/c1-121-69-33-27-61(28-34-69)51-81(93(115)105-79-37-31-63(55-85(79)124-48-43-65-57-99-75-23-13-9-19-71(65)75)91(113)107-83(95(117)118)53-67-59-101-77-25-15-11-21-73(67)77)103-89(111)41-39-87(109)97-45-17-7-5-3-4-6-8-18-47-123-50-46-98-88(110)40-42-90(112)104-82(52-62-29-35-70(122-2)36-30-62)94(116)106-80-38-32-64(56-86(80)125-49-44-66-58-100-76-24-14-10-20-72(66)76)92(114)108-84(96(119)120)54-68-60-102-78-26-16-12-22-74(68)78/h9-16,19-38,55-60,81-84,99-102H,3-8,17-18,39-54H2,1-2H3,(H,97,109)(H,98,110)(H,103,111)(H,104,112)(H,105,115)(H,106,116)(H,107,113)(H,108,114)(H,117,118)(H,119,120)/t81-,82-,83-,84-/m0/s1
InChIKeyBBMOUDLDAJCVCG-XBWQDYDESA-N
MW1699.97 g/mol
LogP12.69
Rot. Bonds50

About (2S)-2-[[4-[[(2S)-2-[[4-[10-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[4-[[(2S)-2-[[4-[10-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 163202210) has the molecular formula C96H106N12O17 and a molecular weight of 1699.97 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-[[4-[10-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S)-2-[[4-[10-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID163202210
Molecular FormulaC96H106N12O17
Molecular Weight1699.97 g/mol
Exact Mass1698.78
IUPAC Name(2S)-2-[[4-[[(2S)-2-[[4-[10-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1ccc(C[C@H](NC(=O)CCC(=O)NCCCCCCCCCCOCCNC(=O)CCC(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)Nc2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2OCCc2c[nH]c3ccccc23)C(=O)Nc2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2OCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C96H106N12O17/c1-121-69-33-27-61(28-34-69)51-81(93(115)105-79-37-31-63(55-85(79)124-48-43-65-57-99-75-23-13-9-19-71(65)75)91(113)107-83(95(117)118)53-67-59-101-77-25-15-11-21-73(67)77)103-89(111)41-39-87(109)97-45-17-7-5-3-4-6-8-18-47-123-50-46-98-88(110)40-42-90(112)104-82(52-62-29-35-70(122-2)36-30-62)94(116)106-80-38-32-64(56-86(80)125-49-44-66-58-100-76-24-14-10-20-72(66)76)92(114)108-84(96(119)120)54-68-60-102-78-26-16-12-22-74(68)78/h9-16,19-38,55-60,81-84,99-102H,3-8,17-18,39-54H2,1-2H3,(H,97,109)(H,98,110)(H,103,111)(H,104,112)(H,105,115)(H,106,116)(H,107,113)(H,108,114)(H,117,118)(H,119,120)/t81-,82-,83-,84-/m0/s1
InChIKeyBBMOUDLDAJCVCG-XBWQDYDESA-N
XLogP12.69
TPSA416.71 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds50
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001699.97
LogP ≤ 512.69
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[[(2S)-2-[[4-[10-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Pasireotide Diaspartate
CID 70788982
[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
CID 11815114
(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
2-[[[(2S)-2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide
CID 155514057
2-[(R)-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide
CID 168272035
2-[(R)-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide
CID 168294718
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S)-2-[[4-[10-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S)-2-[[4-[10-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 163202210) is (2S)-2-[[4-[[(2S)-2-[[4-[10-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S)-2-[[4-[10-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S)-2-[[4-[10-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is COc1ccc(C[C@H](NC(=O)CCC(=O)NCCCCCCCCCCOCCNC(=O)CCC(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)Nc2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2OCCc2c[nH]c3ccccc23)C(=O)Nc2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2OCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of (2S)-2-[[4-[[(2S)-2-[[4-[10-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is BBMOUDLDAJCVCG-XBWQDYDESA-N. The full InChI is InChI=1S/C96H106N12O17/c1-121-69-33-27-61(28-34-69)51-81(93(115)105-79-37-31-63(55-85(79)124-48-43-65-57-99-75-23-13-9-19-71(65)75)91(113)107-83(95(117)118)53-67-59-101-77-25-15-11-21-73(67)77)103-89(111)41-39-87(109)97-45-17-7-5-3-4-6-8-18-47-123-50-46-98-88(110)40-42-90(112)104-82(52-62-29-35-70(122-2)36-30-62)94(116)106-80-38-32-64(56-86(80)125-49-44-66-58-100-76-24-14-10-20-72(66)76)92(114)108-84(96(119)120)54-68-60-102-78-26-16-12-22-74(68)78/h9-16,19-38,55-60,81-84,99-102H,3-8,17-18,39-54H2,1-2H3,(H,97,109)(H,98,110)(H,103,111)(H,104,112)(H,105,115)(H,106,116)(H,107,113)(H,108,114)(H,117,118)(H,119,120)/t81-,82-,83-,84-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-[[4-[10-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[4-[[(2S)-2-[[4-[10-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 1699.97 g/mol, XLogP of 12.69, 50 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S)-2-[[4-[10-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 163202210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).