(2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,3-dihydroindol-1-yl]decanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroindole-2-carboxamide;dihydrochloride

C57H73Cl2N7O6 — CID 158583520

IUPAC(2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,3-dihydroindol-1-yl]decanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroindole-2-carboxamide;dihydrochloride
SMILESCN[C@@H](C)C(=O)N[C@@H](CCCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1c2ccccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(=O)N1c2ccccc2C[C@H]1C(=O)C[C@@H]1CCCc2ccccc21.Cl.Cl
InChIInChI=1S/C57H71N7O6.2ClH/c1-36(58-3)53(66)61-46(56(69)63-48-31-15-11-21-41(48)33-50(63)52(65)35-40-25-17-23-38-19-9-13-26-43(38)40)28-7-5-6-8-29-47(62-54(67)37(2)59-4)57(70)64-49-32-16-12-22-42(49)34-51(64)55(68)60-45-30-18-24-39-20-10-14-27-44(39)45;;/h9-16,19-22,26-27,31-32,36-37,40,45-47,50-51,58-59H,5-8,17-18,23-25,28-30,33-35H2,1-4H3,(H,60,68)(H,61,66)(H,62,67);2*1H/t36-,37-,40-,45+,46-,47-,50-,51-;;/m0../s1
InChIKeyVBSXIHIKGSSLCY-AXQRITKYSA-N
MW1023.16 g/mol
LogP7.54
Rot. Bonds20

About (2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,3-dihydroindol-1-yl]decanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroindole-2-carboxamide;dihydrochloride

(2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,3-dihydroindol-1-yl]decanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroindole-2-carboxamide;dihydrochloride (PubChem CID 158583520) has the molecular formula C57H73Cl2N7O6 and a molecular weight of 1023.16 g/mol. Its IUPAC name is (2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,3-dihydroindol-1-yl]decanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroindole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,3-dihydroindol-1-yl]decanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroindole-2-carboxamide;dihydrochloride
PubChem CID158583520
Molecular FormulaC57H73Cl2N7O6
Molecular Weight1023.16 g/mol
Exact Mass1021.50
IUPAC Name(2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,3-dihydroindol-1-yl]decanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroindole-2-carboxamide;dihydrochloride
SMILESCN[C@@H](C)C(=O)N[C@@H](CCCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1c2ccccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(=O)N1c2ccccc2C[C@H]1C(=O)C[C@@H]1CCCc2ccccc21.Cl.Cl
InChIInChI=1S/C57H71N7O6.2ClH/c1-36(58-3)53(66)61-46(56(69)63-48-31-15-11-21-41(48)33-50(63)52(65)35-40-25-17-23-38-19-9-13-26-43(38)40)28-7-5-6-8-29-47(62-54(67)37(2)59-4)57(70)64-49-32-16-12-22-42(49)34-51(64)55(68)60-45-30-18-24-39-20-10-14-27-44(39)45;;/h9-16,19-22,26-27,31-32,36-37,40,45-47,50-51,58-59H,5-8,17-18,23-25,28-30,33-35H2,1-4H3,(H,60,68)(H,61,66)(H,62,67);2*1H/t36-,37-,40-,45+,46-,47-,50-,51-;;/m0../s1
InChIKeyVBSXIHIKGSSLCY-AXQRITKYSA-N
XLogP7.54
TPSA169.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.16
LogP ≤ 57.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,3-dihydroindol-1-yl]decanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroindole-2-carboxamide;dihydrochloride with MolForge

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Related Compounds

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CID 53233478
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CID 159277307
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CID 70851996
(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenyl]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
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CID 90121123
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[7-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2,6-dioxoheptyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,3-dihydroindol-1-yl]decanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroindole-2-carboxamide;dihydrochloride?
The IUPAC name of (2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,3-dihydroindol-1-yl]decanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroindole-2-carboxamide;dihydrochloride (CID 158583520) is (2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,3-dihydroindol-1-yl]decanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroindole-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,3-dihydroindol-1-yl]decanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroindole-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,3-dihydroindol-1-yl]decanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroindole-2-carboxamide;dihydrochloride is CN[C@@H](C)C(=O)N[C@@H](CCCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1c2ccccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(=O)N1c2ccccc2C[C@H]1C(=O)C[C@@H]1CCCc2ccccc21.Cl.Cl.
What is the InChIKey of (2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,3-dihydroindol-1-yl]decanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroindole-2-carboxamide;dihydrochloride?
The InChIKey is VBSXIHIKGSSLCY-AXQRITKYSA-N. The full InChI is InChI=1S/C57H71N7O6.2ClH/c1-36(58-3)53(66)61-46(56(69)63-48-31-15-11-21-41(48)33-50(63)52(65)35-40-25-17-23-38-19-9-13-26-43(38)40)28-7-5-6-8-29-47(62-54(67)37(2)59-4)57(70)64-49-32-16-12-22-42(49)34-51(64)55(68)60-45-30-18-24-39-20-10-14-27-44(39)45;;/h9-16,19-22,26-27,31-32,36-37,40,45-47,50-51,58-59H,5-8,17-18,23-25,28-30,33-35H2,1-4H3,(H,60,68)(H,61,66)(H,62,67);2*1H/t36-,37-,40-,45+,46-,47-,50-,51-;;/m0../s1.
What are the key properties of (2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,3-dihydroindol-1-yl]decanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroindole-2-carboxamide;dihydrochloride?
(2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,3-dihydroindol-1-yl]decanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroindole-2-carboxamide;dihydrochloride has a molecular weight of 1023.16 g/mol, XLogP of 7.54, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,3-dihydroindol-1-yl]decanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroindole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 158583520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).