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

C62H82N12O8 — CID 57404835

IUPAC1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[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]propyl]indole-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NCCCOCCOCCCNC(=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/C62H82N12O8/c1-39(2)55(69-57(75)41(5)63-7)61(79)71-25-13-21-51(71)43-31-45(35-65-33-43)73-37-49(47-17-9-11-19-53(47)73)59(77)67-23-15-27-81-29-30-82-28-16-24-68-60(78)50-38-74(54-20-12-10-18-48(50)54)46-32-44(34-66-36-46)52-22-14-26-72(52)62(80)56(40(3)4)70-58(76)42(6)64-8/h9-12,17-20,31-42,51-52,55-56,63-64H,13-16,21-30H2,1-8H3,(H,67,77)(H,68,78)(H,69,75)(H,70,76)/t41-,42-,51-,52-,55-,56-/m0/s1
InChIKeyVFFKYFNHUPRJKY-BHAIGVPOSA-N
MW1123.41 g/mol
LogP6.16
Rot. Bonds27

About 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[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]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-[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]propyl]indole-3-carboxamide (PubChem CID 57404835) has the molecular formula C62H82N12O8 and a molecular weight of 1123.41 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-[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]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-[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]propyl]indole-3-carboxamide
PubChem CID57404835
Molecular FormulaC62H82N12O8
Molecular Weight1123.41 g/mol
Exact Mass1122.64
IUPAC Name1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[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]propyl]indole-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NCCCOCCOCCCNC(=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/C62H82N12O8/c1-39(2)55(69-57(75)41(5)63-7)61(79)71-25-13-21-51(71)43-31-45(35-65-33-43)73-37-49(47-17-9-11-19-53(47)73)59(77)67-23-15-27-81-29-30-82-28-16-24-68-60(78)50-38-74(54-20-12-10-18-48(50)54)46-32-44(34-66-36-46)52-22-14-26-72(52)62(80)56(40(3)4)70-58(76)42(6)64-8/h9-12,17-20,31-42,51-52,55-56,63-64H,13-16,21-30H2,1-8H3,(H,67,77)(H,68,78)(H,69,75)(H,70,76)/t41-,42-,51-,52-,55-,56-/m0/s1
InChIKeyVFFKYFNHUPRJKY-BHAIGVPOSA-N
XLogP6.16
TPSA235.18 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001123.41
LogP ≤ 56.16
H-Bond Donors ≤ 56
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-[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]propyl]indole-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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]-1-pyridin-3-ylindole-3-carboxamide
CID 88542965
ethyl 1-[5-[1-[3-methyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate
CID 77441563
ethyl 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[[2-oxo-2-(1,1,1-trideuterio-2-methylpropan-2-yl)oxyethyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxylate
CID 88538490
5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[6-[[5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-2-fluorobenzoyl]amino]hexyl]-2-fluorobenzamide
CID 57388838
(2S)-N-[(2S)-1-[(2S)-2-[2-(5-fluoro-3-methylindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 66890747
2-[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-N-[8-[[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carbonyl]amino]octyl]-5-(3H-inden-1-yl)-1,3-oxazole-4-carboxamide;1-[5-[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[1-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indol-4-yl]ethenylamino]methyl]phenyl]methyl]indole-4-carboxamide
CID 158152194
N-[1-cyclohexyl-2-[2-[5-(2,3-dihydroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 25064715
N-[1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 66890341
N-[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]-4-[4-[[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-oxo-5-[[(2S)-2-(tritritiomethylamino)propanoyl]amino]hexyl]carbamoyl]phenyl]benzamide
CID 53374876
(2S)-N-[(1S)-2-[(2S)-2-[5-(1-benzofuran-3-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 66888978
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluoro-N-methylanilino)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 24857541
(2S)-N-[(2S)-1-[(2S)-2-(1-benzylimidazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 163529291

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-[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]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-[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]propyl]indole-3-carboxamide (CID 57404835) is 1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[3-[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]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-[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]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-[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]propyl]indole-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2cc(C(=O)NCCCOCCOCCCNC(=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-[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]propyl]indole-3-carboxamide?
The InChIKey is VFFKYFNHUPRJKY-BHAIGVPOSA-N. The full InChI is InChI=1S/C62H82N12O8/c1-39(2)55(69-57(75)41(5)63-7)61(79)71-25-13-21-51(71)43-31-45(35-65-33-43)73-37-49(47-17-9-11-19-53(47)73)59(77)67-23-15-27-81-29-30-82-28-16-24-68-60(78)50-38-74(54-20-12-10-18-48(50)54)46-32-44(34-66-36-46)52-22-14-26-72(52)62(80)56(40(3)4)70-58(76)42(6)64-8/h9-12,17-20,31-42,51-52,55-56,63-64H,13-16,21-30H2,1-8H3,(H,67,77)(H,68,78)(H,69,75)(H,70,76)/t41-,42-,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-[3-[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]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-[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]propyl]indole-3-carboxamide has a molecular weight of 1123.41 g/mol, XLogP of 6.16, 27 rotatable bonds, 6 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-[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]propyl]indole-3-carboxamide is sourced from PubChem (CID 57404835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).