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

C63H83N11O8 — CID 159115588

IUPAC1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[2-[5-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indol-3-yl]-5-oxopentoxy]ethoxy]propyl]indole-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)CCCCOCCOCCCNC(=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/C63H83N11O8/c1-40(2)57(69-59(76)42(5)64-7)62(79)71-26-15-22-52(71)44-32-46(36-66-34-44)73-38-50(48-18-9-11-20-54(48)73)56(75)24-13-14-28-81-30-31-82-29-17-25-68-61(78)51-39-74(55-21-12-10-19-49(51)55)47-33-45(35-67-37-47)53-23-16-27-72(53)63(80)58(41(3)4)70-60(77)43(6)65-8/h9-12,18-21,32-43,52-53,57-58,64-65H,13-17,22-31H2,1-8H3,(H,68,78)(H,69,76)(H,70,77)/t42-,43-,52-,53-,57-,58-/m0/s1
InChIKeyKFAPRVBFSCIHKA-PBKJAPMBSA-N
MW1122.43 g/mol
LogP7.40
Rot. Bonds28

About 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[2-[5-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indol-3-yl]-5-oxopentoxy]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-[5-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indol-3-yl]-5-oxopentoxy]ethoxy]propyl]indole-3-carboxamide (PubChem CID 159115588) has the molecular formula C63H83N11O8 and a molecular weight of 1122.43 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-[5-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indol-3-yl]-5-oxopentoxy]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-[5-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indol-3-yl]-5-oxopentoxy]ethoxy]propyl]indole-3-carboxamide
PubChem CID159115588
Molecular FormulaC63H83N11O8
Molecular Weight1122.43 g/mol
Exact Mass1121.64
IUPAC Name1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[2-[5-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indol-3-yl]-5-oxopentoxy]ethoxy]propyl]indole-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)CCCCOCCOCCCNC(=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/C63H83N11O8/c1-40(2)57(69-59(76)42(5)64-7)62(79)71-26-15-22-52(71)44-32-46(36-66-34-44)73-38-50(48-18-9-11-20-54(48)73)56(75)24-13-14-28-81-30-31-82-29-17-25-68-61(78)51-39-74(55-21-12-10-19-49(51)55)47-33-45(35-67-37-47)53-23-16-27-72(53)63(80)58(41(3)4)70-60(77)43(6)65-8/h9-12,18-21,32-43,52-53,57-58,64-65H,13-17,22-31H2,1-8H3,(H,68,78)(H,69,76)(H,70,77)/t42-,43-,52-,53-,57-,58-/m0/s1
InChIKeyKFAPRVBFSCIHKA-PBKJAPMBSA-N
XLogP7.40
TPSA223.15 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.43
LogP ≤ 57.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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-[5-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indol-3-yl]-5-oxopentoxy]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-[5-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indol-3-yl]-5-oxopentoxy]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-[5-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indol-3-yl]-5-oxopentoxy]ethoxy]propyl]indole-3-carboxamide (CID 159115588) is 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[2-[5-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indol-3-yl]-5-oxopentoxy]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-[5-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indol-3-yl]-5-oxopentoxy]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-[5-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indol-3-yl]-5-oxopentoxy]ethoxy]propyl]indole-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)CCCCOCCOCCCNC(=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-[5-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indol-3-yl]-5-oxopentoxy]ethoxy]propyl]indole-3-carboxamide?
The InChIKey is KFAPRVBFSCIHKA-PBKJAPMBSA-N. The full InChI is InChI=1S/C63H83N11O8/c1-40(2)57(69-59(76)42(5)64-7)62(79)71-26-15-22-52(71)44-32-46(36-66-34-44)73-38-50(48-18-9-11-20-54(48)73)56(75)24-13-14-28-81-30-31-82-29-17-25-68-61(78)51-39-74(55-21-12-10-19-49(51)55)47-33-45(35-67-37-47)53-23-16-27-72(53)63(80)58(41(3)4)70-60(77)43(6)65-8/h9-12,18-21,32-43,52-53,57-58,64-65H,13-17,22-31H2,1-8H3,(H,68,78)(H,69,76)(H,70,77)/t42-,43-,52-,53-,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-[5-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indol-3-yl]-5-oxopentoxy]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-[5-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indol-3-yl]-5-oxopentoxy]ethoxy]propyl]indole-3-carboxamide has a molecular weight of 1122.43 g/mol, XLogP of 7.40, 28 rotatable bonds, 5 hydrogen bond donors, and 14 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-[5-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indol-3-yl]-5-oxopentoxy]ethoxy]propyl]indole-3-carboxamide is sourced from PubChem (CID 159115588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).