(2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid

C29H46N4O5 — CID 58849320

IUPAC(2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCN(C)C)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCN(C)C(=O)C)C(=O)O)C2=CC3=C(C=C2)OCC3
InChIInChI=1S/C29H46N4O5/c1-6-7-14-32(15-8-13-30(3)4)27(35)20-33-19-24(22-9-10-26-23(18-22)12-17-38-26)28(29(36)37)25(33)11-16-31(5)21(2)34/h9-10,18,24-25,28H,6-8,11-17,19-20H2,1-5H3,(H,36,37)/t24-,25+,28-/m1/s1
InChIKeyBVCYWCSVEVGZKK-CERRFVOPSA-N
MW530.70 g/mol
LogP0.10
Rot. Bonds14

About (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid

(2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 58849320) has the molecular formula C29H46N4O5 and a molecular weight of 530.70 g/mol. Its IUPAC name is (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid
PubChem CID58849320
Molecular FormulaC29H46N4O5
Molecular Weight530.70 g/mol
Exact Mass530.35
IUPAC Name(2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCN(C)C)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCN(C)C(=O)C)C(=O)O)C2=CC3=C(C=C2)OCC3
InChIInChI=1S/C29H46N4O5/c1-6-7-14-32(15-8-13-30(3)4)27(35)20-33-19-24(22-9-10-26-23(18-22)12-17-38-26)28(29(36)37)25(33)11-16-31(5)21(2)34/h9-10,18,24-25,28H,6-8,11-17,19-20H2,1-5H3,(H,36,37)/t24-,25+,28-/m1/s1
InChIKeyBVCYWCSVEVGZKK-CERRFVOPSA-N
XLogP0.10
TPSA93.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity793

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.70
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid (CID 58849320) is (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid is CCCCN(CCCN(C)C)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCN(C)C(=O)C)C(=O)O)C2=CC3=C(C=C2)OCC3.
What is the InChIKey of (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is BVCYWCSVEVGZKK-CERRFVOPSA-N. The full InChI is InChI=1S/C29H46N4O5/c1-6-7-14-32(15-8-13-30(3)4)27(35)20-33-19-24(22-9-10-26-23(18-22)12-17-38-26)28(29(36)37)25(33)11-16-31(5)21(2)34/h9-10,18,24-25,28H,6-8,11-17,19-20H2,1-5H3,(H,36,37)/t24-,25+,28-/m1/s1.
What are the key properties of (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid?
(2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 530.70 g/mol, XLogP of 0.10, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58849320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).