1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide

C62H78N12O4 — CID 90011101

IUPAC1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide
SMILESCN[C@@H](C)CN[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2ccc3c(C(=O)NCc4ccc(CNC(=O)c5cccc6c5ccn6-c5cncc([C@@H]6CCCN6C(=O)[C@@H](NC[C@H](C)NC)C(C)C)c5)cc4)cccc32)c1)C(C)C
InChIInChI=1S/C62H78N12O4/c1-39(2)57(67-31-41(5)63-7)61(77)73-25-11-17-53(73)45-29-47(37-65-35-45)71-27-23-49-51(13-9-15-55(49)71)59(75)69-33-43-19-21-44(22-20-43)34-70-60(76)52-14-10-16-56-50(52)24-28-72(56)48-30-46(36-66-38-48)54-18-12-26-74(54)62(78)58(40(3)4)68-32-42(6)64-8/h9-10,13-16,19-24,27-30,35-42,53-54,57-58,63-64,67-68H,11-12,17-18,25-26,31-34H2,1-8H3,(H,69,75)(H,70,76)/t41-,42-,53-,54-,57-,58-/m0/s1
InChIKeyKXAHJPMXBWIEND-KWMJJXJDSA-N
MW1055.39 g/mol
LogP8.00
Rot. Bonds22

About 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide

1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide (PubChem CID 90011101) has the molecular formula C62H78N12O4 and a molecular weight of 1055.39 g/mol. Its IUPAC name is 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide.

Molecular Properties

Compound Name1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide
PubChem CID90011101
Molecular FormulaC62H78N12O4
Molecular Weight1055.39 g/mol
Exact Mass1054.63
IUPAC Name1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide
SMILESCN[C@@H](C)CN[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2ccc3c(C(=O)NCc4ccc(CNC(=O)c5cccc6c5ccn6-c5cncc([C@@H]6CCCN6C(=O)[C@@H](NC[C@H](C)NC)C(C)C)c5)cc4)cccc32)c1)C(C)C
InChIInChI=1S/C62H78N12O4/c1-39(2)57(67-31-41(5)63-7)61(77)73-25-11-17-53(73)45-29-47(37-65-35-45)71-27-23-49-51(13-9-15-55(49)71)59(75)69-33-43-19-21-44(22-20-43)34-70-60(76)52-14-10-16-56-50(52)24-28-72(56)48-30-46(36-66-38-48)54-18-12-26-74(54)62(78)58(40(3)4)68-32-42(6)64-8/h9-10,13-16,19-24,27-30,35-42,53-54,57-58,63-64,67-68H,11-12,17-18,25-26,31-34H2,1-8H3,(H,69,75)(H,70,76)/t41-,42-,53-,54-,57-,58-/m0/s1
InChIKeyKXAHJPMXBWIEND-KWMJJXJDSA-N
XLogP8.00
TPSA182.58 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001055.39
LogP ≤ 58.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-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)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide?
The IUPAC name of 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide (CID 90011101) is 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide.
What is the SMILES notation for 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide?
The canonical SMILES for 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide is CN[C@@H](C)CN[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2ccc3c(C(=O)NCc4ccc(CNC(=O)c5cccc6c5ccn6-c5cncc([C@@H]6CCCN6C(=O)[C@@H](NC[C@H](C)NC)C(C)C)c5)cc4)cccc32)c1)C(C)C.
What is the InChIKey of 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide?
The InChIKey is KXAHJPMXBWIEND-KWMJJXJDSA-N. The full InChI is InChI=1S/C62H78N12O4/c1-39(2)57(67-31-41(5)63-7)61(77)73-25-11-17-53(73)45-29-47(37-65-35-45)71-27-23-49-51(13-9-15-55(49)71)59(75)69-33-43-19-21-44(22-20-43)34-70-60(76)52-14-10-16-56-50(52)24-28-72(56)48-30-46(36-66-38-48)54-18-12-26-74(54)62(78)58(40(3)4)68-32-42(6)64-8/h9-10,13-16,19-24,27-30,35-42,53-54,57-58,63-64,67-68H,11-12,17-18,25-26,31-34H2,1-8H3,(H,69,75)(H,70,76)/t41-,42-,53-,54-,57-,58-/m0/s1.
What are the key properties of 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide?
1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide has a molecular weight of 1055.39 g/mol, XLogP of 8.00, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide is sourced from PubChem (CID 90011101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).