1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]indole-3-carboxamide

C68H94N12O11 — CID 57404665

IUPAC1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]indole-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NCCCOCCOCCOCCOCCOCCCNC(=O)c3cn(-c4cncc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c4)c4ccccc34)c3ccccc32)c1)C(C)C
InChIInChI=1S/C68H94N12O11/c1-45(2)61(75-63(81)47(5)69-7)67(85)77-25-13-21-57(77)49-37-51(41-71-39-49)79-43-55(53-17-9-11-19-59(53)79)65(83)73-23-15-27-87-29-31-89-33-35-91-36-34-90-32-30-88-28-16-24-74-66(84)56-44-80(60-20-12-10-18-54(56)60)52-38-50(40-72-42-52)58-22-14-26-78(58)68(86)62(46(3)4)76-64(82)48(6)70-8/h9-12,17-20,37-48,57-58,61-62,69-70H,13-16,21-36H2,1-8H3,(H,73,83)(H,74,84)(H,75,81)(H,76,82)/t47-,48-,57-,58-,61-,62-/m0/s1
InChIKeyMDVOBEYZYZVZIK-PKHRTTFJSA-N
MW1255.57 g/mol
LogP6.21
Rot. Bonds36

About 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]indole-3-carboxamide

1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]indole-3-carboxamide (PubChem CID 57404665) has the molecular formula C68H94N12O11 and a molecular weight of 1255.57 g/mol. Its IUPAC name is 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]indole-3-carboxamide
PubChem CID57404665
Molecular FormulaC68H94N12O11
Molecular Weight1255.57 g/mol
Exact Mass1254.72
IUPAC Name1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]indole-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NCCCOCCOCCOCCOCCOCCCNC(=O)c3cn(-c4cncc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c4)c4ccccc34)c3ccccc32)c1)C(C)C
InChIInChI=1S/C68H94N12O11/c1-45(2)61(75-63(81)47(5)69-7)67(85)77-25-13-21-57(77)49-37-51(41-71-39-49)79-43-55(53-17-9-11-19-59(53)79)65(83)73-23-15-27-87-29-31-89-33-35-91-36-34-90-32-30-88-28-16-24-74-66(84)56-44-80(60-20-12-10-18-54(56)60)52-38-50(40-72-42-52)58-22-14-26-78(58)68(86)62(46(3)4)76-64(82)48(6)70-8/h9-12,17-20,37-48,57-58,61-62,69-70H,13-16,21-36H2,1-8H3,(H,73,83)(H,74,84)(H,75,81)(H,76,82)/t47-,48-,57-,58-,61-,62-/m0/s1
InChIKeyMDVOBEYZYZVZIK-PKHRTTFJSA-N
XLogP6.21
TPSA262.87 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds36
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001255.57
LogP ≤ 56.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]indole-3-carboxamide?
The IUPAC name of 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]indole-3-carboxamide (CID 57404665) is 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]indole-3-carboxamide.
What is the SMILES notation for 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]indole-3-carboxamide?
The canonical SMILES for 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]indole-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NCCCOCCOCCOCCOCCOCCCNC(=O)c3cn(-c4cncc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c4)c4ccccc34)c3ccccc32)c1)C(C)C.
What is the InChIKey of 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]indole-3-carboxamide?
The InChIKey is MDVOBEYZYZVZIK-PKHRTTFJSA-N. The full InChI is InChI=1S/C68H94N12O11/c1-45(2)61(75-63(81)47(5)69-7)67(85)77-25-13-21-57(77)49-37-51(41-71-39-49)79-43-55(53-17-9-11-19-59(53)79)65(83)73-23-15-27-87-29-31-89-33-35-91-36-34-90-32-30-88-28-16-24-74-66(84)56-44-80(60-20-12-10-18-54(56)60)52-38-50(40-72-42-52)58-22-14-26-78(58)68(86)62(46(3)4)76-64(82)48(6)70-8/h9-12,17-20,37-48,57-58,61-62,69-70H,13-16,21-36H2,1-8H3,(H,73,83)(H,74,84)(H,75,81)(H,76,82)/t47-,48-,57-,58-,61-,62-/m0/s1.
What are the key properties of 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]indole-3-carboxamide?
1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]indole-3-carboxamide has a molecular weight of 1255.57 g/mol, XLogP of 6.21, 36 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[2-[2-[2-[2-[3-[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]indole-3-carboxamide is sourced from PubChem (CID 57404665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).