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

C62H74N12O6 — CID 88538475

IUPAC1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2ccc3c(C(=O)NCc4ccc(CNC(=O)c5cccc6c5ccn6-c5cncc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c5)cc4)cccc32)c1)C(C)C
InChIInChI=1S/C62H74N12O6/c1-37(2)55(69-57(75)39(5)63-7)61(79)73-25-11-17-51(73)43-29-45(35-65-33-43)71-27-23-47-49(13-9-15-53(47)71)59(77)67-31-41-19-21-42(22-20-41)32-68-60(78)50-14-10-16-54-48(50)24-28-72(54)46-30-44(34-66-36-46)52-18-12-26-74(52)62(80)56(38(3)4)70-58(76)40(6)64-8/h9-10,13-16,19-24,27-30,33-40,51-52,55-56,63-64H,11-12,17-18,25-26,31-32H2,1-8H3,(H,67,77)(H,68,78)(H,69,75)(H,70,76)/t39-,40-,51-,52-,55-,56-/m0/s1
InChIKeyAMBGBHRVMYXOCA-AFXPEWIHSA-N
MW1083.35 g/mol
LogP7.05
Rot. Bonds20

About 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]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)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide (PubChem CID 88538475) has the molecular formula C62H74N12O6 and a molecular weight of 1083.35 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-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]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)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide
PubChem CID88538475
Molecular FormulaC62H74N12O6
Molecular Weight1083.35 g/mol
Exact Mass1082.59
IUPAC Name1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2ccc3c(C(=O)NCc4ccc(CNC(=O)c5cccc6c5ccn6-c5cncc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c5)cc4)cccc32)c1)C(C)C
InChIInChI=1S/C62H74N12O6/c1-37(2)55(69-57(75)39(5)63-7)61(79)73-25-11-17-51(73)43-29-45(35-65-33-43)71-27-23-47-49(13-9-15-53(47)71)59(77)67-31-41-19-21-42(22-20-41)32-68-60(78)50-14-10-16-54-48(50)24-28-72(54)46-30-44(34-66-36-46)52-18-12-26-74(52)62(80)56(38(3)4)70-58(76)40(6)64-8/h9-10,13-16,19-24,27-30,33-40,51-52,55-56,63-64H,11-12,17-18,25-26,31-32H2,1-8H3,(H,67,77)(H,68,78)(H,69,75)(H,70,76)/t39-,40-,51-,52-,55-,56-/m0/s1
InChIKeyAMBGBHRVMYXOCA-AFXPEWIHSA-N
XLogP7.05
TPSA216.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001083.35
LogP ≤ 57.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]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)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]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)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide (CID 88538475) is 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]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)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]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)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2ccc3c(C(=O)NCc4ccc(CNC(=O)c5cccc6c5ccn6-c5cncc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)[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)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide?
The InChIKey is AMBGBHRVMYXOCA-AFXPEWIHSA-N. The full InChI is InChI=1S/C62H74N12O6/c1-37(2)55(69-57(75)39(5)63-7)61(79)73-25-11-17-51(73)43-29-45(35-65-33-43)71-27-23-47-49(13-9-15-53(47)71)59(77)67-31-41-19-21-42(22-20-41)32-68-60(78)50-14-10-16-54-48(50)24-28-72(54)46-30-44(34-66-36-46)52-18-12-26-74(52)62(80)56(38(3)4)70-58(76)40(6)64-8/h9-10,13-16,19-24,27-30,33-40,51-52,55-56,63-64H,11-12,17-18,25-26,31-32H2,1-8H3,(H,67,77)(H,68,78)(H,69,75)(H,70,76)/t39-,40-,51-,52-,55-,56-/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-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]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)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide has a molecular weight of 1083.35 g/mol, XLogP of 7.05, 20 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)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carbonyl]amino]methyl]phenyl]methyl]indole-4-carboxamide is sourced from PubChem (CID 88538475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).