(2S)-N-[(2S)-1-[(2S)-2-[5-[4-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(trideuteriomethylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(trideuteriomethylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxamide

C65H91N11O7 — CID 161050676

IUPAC(2S)-N-[(2S)-1-[(2S)-2-[5-[4-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(trideuteriomethylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(trideuteriomethylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxamide
SMILES[2H]C([2H])([2H])N[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2ccc3c(C(=O)CCCCOCC)cccc32)c1)C(C)C.[2H]C([2H])([2H])N[C@@H](C)CN[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2ccc3c(C(=O)NCCCOCC)cccc32)c1)C(C)C
InChIInChI=1S/C33H45N5O4.C32H46N6O3/c1-6-42-18-8-7-14-30(39)27-11-9-12-29-26(27)15-17-37(29)25-19-24(20-35-21-25)28-13-10-16-38(28)33(41)31(22(2)3)36-32(40)23(4)34-5;1-6-41-17-9-14-35-31(39)27-10-7-11-29-26(27)13-16-37(29)25-18-24(20-34-21-25)28-12-8-15-38(28)32(40)30(22(2)3)36-19-23(4)33-5/h9,11-12,15,17,19-23,28,31,34H,6-8,10,13-14,16,18H2,1-5H3,(H,36,40);7,10-11,13,16,18,20-23,28,30,33,36H,6,8-9,12,14-15,17,19H2,1-5H3,(H,35,39)/t23-,28-,31-;23-,28-,30-/m00/s1/i2*5D3
InChIKeyUCCGBLLOBPPXLT-TXGQAJDRSA-N
MW1144.55 g/mol
LogP8.89
Rot. Bonds30

About (2S)-N-[(2S)-1-[(2S)-2-[5-[4-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(trideuteriomethylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(trideuteriomethylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxamide

(2S)-N-[(2S)-1-[(2S)-2-[5-[4-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(trideuteriomethylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(trideuteriomethylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxamide (PubChem CID 161050676) has the molecular formula C65H91N11O7 and a molecular weight of 1144.55 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[5-[4-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(trideuteriomethylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(trideuteriomethylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2S)-2-[5-[4-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(trideuteriomethylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(trideuteriomethylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxamide
PubChem CID161050676
Molecular FormulaC65H91N11O7
Molecular Weight1144.55 g/mol
Exact Mass1143.75
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-[5-[4-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(trideuteriomethylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(trideuteriomethylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxamide
SMILES[2H]C([2H])([2H])N[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2ccc3c(C(=O)CCCCOCC)cccc32)c1)C(C)C.[2H]C([2H])([2H])N[C@@H](C)CN[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2ccc3c(C(=O)NCCCOCC)cccc32)c1)C(C)C
InChIInChI=1S/C33H45N5O4.C32H46N6O3/c1-6-42-18-8-7-14-30(39)27-11-9-12-29-26(27)15-17-37(29)25-19-24(20-35-21-25)28-13-10-16-38(28)33(41)31(22(2)3)36-32(40)23(4)34-5;1-6-41-17-9-14-35-31(39)27-10-7-11-29-26(27)13-16-37(29)25-18-24(20-34-21-25)28-12-8-15-38(28)32(40)30(22(2)3)36-19-23(4)33-5/h9,11-12,15,17,19-23,28,31,34H,6-8,10,13-14,16,18H2,1-5H3,(H,36,40);7,10-11,13,16,18,20-23,28,30,33,36H,6,8-9,12,14-15,17,19H2,1-5H3,(H,35,39)/t23-,28-,31-;23-,28-,30-/m00/s1/i2*5D3
InChIKeyUCCGBLLOBPPXLT-TXGQAJDRSA-N
XLogP8.89
TPSA206.08 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001144.55
LogP ≤ 58.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-1-[(2S)-2-[5-[4-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(trideuteriomethylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(trideuteriomethylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[5-[4-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(trideuteriomethylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(trideuteriomethylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[5-[4-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(trideuteriomethylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(trideuteriomethylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxamide (CID 161050676) is (2S)-N-[(2S)-1-[(2S)-2-[5-[4-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(trideuteriomethylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(trideuteriomethylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[5-[4-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(trideuteriomethylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(trideuteriomethylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[5-[4-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(trideuteriomethylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(trideuteriomethylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxamide is [2H]C([2H])([2H])N[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2ccc3c(C(=O)CCCCOCC)cccc32)c1)C(C)C.[2H]C([2H])([2H])N[C@@H](C)CN[C@H](C(=O)N1CCC[C@H]1c1cncc(-n2ccc3c(C(=O)NCCCOCC)cccc32)c1)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[5-[4-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(trideuteriomethylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(trideuteriomethylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxamide?
The InChIKey is UCCGBLLOBPPXLT-TXGQAJDRSA-N. The full InChI is InChI=1S/C33H45N5O4.C32H46N6O3/c1-6-42-18-8-7-14-30(39)27-11-9-12-29-26(27)15-17-37(29)25-19-24(20-35-21-25)28-13-10-16-38(28)33(41)31(22(2)3)36-32(40)23(4)34-5;1-6-41-17-9-14-35-31(39)27-10-7-11-29-26(27)13-16-37(29)25-18-24(20-34-21-25)28-12-8-15-38(28)32(40)30(22(2)3)36-19-23(4)33-5/h9,11-12,15,17,19-23,28,31,34H,6-8,10,13-14,16,18H2,1-5H3,(H,36,40);7,10-11,13,16,18,20-23,28,30,33,36H,6,8-9,12,14-15,17,19H2,1-5H3,(H,35,39)/t23-,28-,31-;23-,28-,30-/m00/s1/i2*5D3.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[5-[4-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(trideuteriomethylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(trideuteriomethylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxamide?
(2S)-N-[(2S)-1-[(2S)-2-[5-[4-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(trideuteriomethylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(trideuteriomethylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxamide has a molecular weight of 1144.55 g/mol, XLogP of 8.89, 30 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2S)-2-[5-[4-(5-ethoxypentanoyl)indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(trideuteriomethylamino)propanamide;N-(3-ethoxypropyl)-1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(trideuteriomethylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-4-carboxamide is sourced from PubChem (CID 161050676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).