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

C64H86N12O9 — CID 57404666

IUPAC1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[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]propyl]indole-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NCCCOCCOCCOCCCNC(=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/C64H86N12O9/c1-41(2)57(71-59(77)43(5)65-7)63(81)73-25-13-21-53(73)45-33-47(37-67-35-45)75-39-51(49-17-9-11-19-55(49)75)61(79)69-23-15-27-83-29-31-85-32-30-84-28-16-24-70-62(80)52-40-76(56-20-12-10-18-50(52)56)48-34-46(36-68-38-48)54-22-14-26-74(54)64(82)58(42(3)4)72-60(78)44(6)66-8/h9-12,17-20,33-44,53-54,57-58,65-66H,13-16,21-32H2,1-8H3,(H,69,79)(H,70,80)(H,71,77)(H,72,78)/t43-,44-,53-,54-,57-,58-/m0/s1
InChIKeySCPIZVFWDKTWPH-KHBMMPHCSA-N
MW1167.47 g/mol
LogP6.18
Rot. Bonds30

About 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[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]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-[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]propyl]indole-3-carboxamide (PubChem CID 57404666) has the molecular formula C64H86N12O9 and a molecular weight of 1167.47 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-[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]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-[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]propyl]indole-3-carboxamide
PubChem CID57404666
Molecular FormulaC64H86N12O9
Molecular Weight1167.47 g/mol
Exact Mass1166.66
IUPAC Name1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[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]propyl]indole-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NCCCOCCOCCOCCCNC(=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/C64H86N12O9/c1-41(2)57(71-59(77)43(5)65-7)63(81)73-25-13-21-53(73)45-33-47(37-67-35-45)75-39-51(49-17-9-11-19-55(49)75)61(79)69-23-15-27-83-29-31-85-32-30-84-28-16-24-70-62(80)52-40-76(56-20-12-10-18-50(52)56)48-34-46(36-68-38-48)54-22-14-26-74(54)64(82)58(42(3)4)72-60(78)44(6)66-8/h9-12,17-20,33-44,53-54,57-58,65-66H,13-16,21-32H2,1-8H3,(H,69,79)(H,70,80)(H,71,77)(H,72,78)/t43-,44-,53-,54-,57-,58-/m0/s1
InChIKeySCPIZVFWDKTWPH-KHBMMPHCSA-N
XLogP6.18
TPSA244.41 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001167.47
LogP ≤ 56.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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-[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]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-[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]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-[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]propyl]indole-3-carboxamide (CID 57404666) is 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[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]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-[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]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-[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]propyl]indole-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NCCCOCCOCCOCCCNC(=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-[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]propyl]indole-3-carboxamide?
The InChIKey is SCPIZVFWDKTWPH-KHBMMPHCSA-N. The full InChI is InChI=1S/C64H86N12O9/c1-41(2)57(71-59(77)43(5)65-7)63(81)73-25-13-21-53(73)45-33-47(37-67-35-45)75-39-51(49-17-9-11-19-55(49)75)61(79)69-23-15-27-83-29-31-85-32-30-84-28-16-24-70-62(80)52-40-76(56-20-12-10-18-50(52)56)48-34-46(36-68-38-48)54-22-14-26-74(54)64(82)58(42(3)4)72-60(78)44(6)66-8/h9-12,17-20,33-44,53-54,57-58,65-66H,13-16,21-32H2,1-8H3,(H,69,79)(H,70,80)(H,71,77)(H,72,78)/t43-,44-,53-,54-,57-,58-/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-[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]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-[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]propyl]indole-3-carboxamide has a molecular weight of 1167.47 g/mol, XLogP of 6.18, 30 rotatable bonds, 6 hydrogen bond donors, and 15 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-[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]propyl]indole-3-carboxamide is sourced from PubChem (CID 57404666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).