(2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;trimethyl(propyl)azanium

C67H98N5O14+ — CID 159740343

IUPAC(2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;trimethyl(propyl)azanium
SMILESCCCCN(CCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC.CCCCNC(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC.CCC[N+](C)(C)C
InChIInChI=1S/C32H44N2O7.C29H38N2O7.C6H16N/c1-5-7-16-33(15-6-2)29(35)20-34-19-24(23-17-27(39-4)31-28(18-23)40-21-41-31)30(32(36)37)25(34)13-10-12-22-11-8-9-14-26(22)38-3;1-4-5-13-30-26(32)17-31-16-21(20-14-24(36-3)28-25(15-20)37-18-38-28)27(29(33)34)22(31)11-8-10-19-9-6-7-12-23(19)35-2;1-5-6-7(2,3)4/h8-9,11,14,17-18,24-25,30H,5-7,10,12-13,15-16,19-21H2,1-4H3,(H,36,37);6-7,9,12,14-15,21-22,27H,4-5,8,10-11,13,16-18H2,1-3H3,(H,30,32)(H,33,34);5-6H2,1-4H3/q;;+1/t24-,25+,30-;21-,22+,27-;/m11./s1
InChIKeyNCJLFPLTLWINJH-OFNMDVKFSA-N
MW1197.54 g/mol
LogP9.91
Rot. Bonds30

About (2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;trimethyl(propyl)azanium

(2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;trimethyl(propyl)azanium (PubChem CID 159740343) has the molecular formula C67H98N5O14+ and a molecular weight of 1197.54 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;trimethyl(propyl)azanium.

Molecular Properties

Compound Name(2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;trimethyl(propyl)azanium
PubChem CID159740343
Molecular FormulaC67H98N5O14+
Molecular Weight1197.54 g/mol
Exact Mass1196.71
IUPAC Name(2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;trimethyl(propyl)azanium
SMILESCCCCN(CCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC.CCCCNC(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC.CCC[N+](C)(C)C
InChIInChI=1S/C32H44N2O7.C29H38N2O7.C6H16N/c1-5-7-16-33(15-6-2)29(35)20-34-19-24(23-17-27(39-4)31-28(18-23)40-21-41-31)30(32(36)37)25(34)13-10-12-22-11-8-9-14-26(22)38-3;1-4-5-13-30-26(32)17-31-16-21(20-14-24(36-3)28-25(15-20)37-18-38-28)27(29(33)34)22(31)11-8-10-19-9-6-7-12-23(19)35-2;1-5-6-7(2,3)4/h8-9,11,14,17-18,24-25,30H,5-7,10,12-13,15-16,19-21H2,1-4H3,(H,36,37);6-7,9,12,14-15,21-22,27H,4-5,8,10-11,13,16-18H2,1-3H3,(H,30,32)(H,33,34);5-6H2,1-4H3/q;;+1/t24-,25+,30-;21-,22+,27-;/m11./s1
InChIKeyNCJLFPLTLWINJH-OFNMDVKFSA-N
XLogP9.91
TPSA204.33 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.54
LogP ≤ 59.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;trimethyl(propyl)azanium with MolForge

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Related Compounds

(2S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid
CID 54111117
(2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 58847969
(2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 58848317
(2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 54006035
4-[butyl-[2-[(2R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium
CID 54570906
3-[butyl-[2-[(2S,3R,4S)-3-carboxy-2-[2-(methanesulfonamido)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
CID 58849233
3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
CID 58848993
3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
CID 58848300
(2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 71107228
3-[butyl-[2-[3-carboxy-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
CID 20869952
(2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 58847973
2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 20869841

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;trimethyl(propyl)azanium?
The IUPAC name of (2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;trimethyl(propyl)azanium (CID 159740343) is (2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;trimethyl(propyl)azanium.
What is the SMILES notation for (2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;trimethyl(propyl)azanium?
The canonical SMILES for (2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;trimethyl(propyl)azanium is CCCCN(CCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC.CCCCNC(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC.CCC[N+](C)(C)C.
What is the InChIKey of (2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;trimethyl(propyl)azanium?
The InChIKey is NCJLFPLTLWINJH-OFNMDVKFSA-N. The full InChI is InChI=1S/C32H44N2O7.C29H38N2O7.C6H16N/c1-5-7-16-33(15-6-2)29(35)20-34-19-24(23-17-27(39-4)31-28(18-23)40-21-41-31)30(32(36)37)25(34)13-10-12-22-11-8-9-14-26(22)38-3;1-4-5-13-30-26(32)17-31-16-21(20-14-24(36-3)28-25(15-20)37-18-38-28)27(29(33)34)22(31)11-8-10-19-9-6-7-12-23(19)35-2;1-5-6-7(2,3)4/h8-9,11,14,17-18,24-25,30H,5-7,10,12-13,15-16,19-21H2,1-4H3,(H,36,37);6-7,9,12,14-15,21-22,27H,4-5,8,10-11,13,16-18H2,1-3H3,(H,30,32)(H,33,34);5-6H2,1-4H3/q;;+1/t24-,25+,30-;21-,22+,27-;/m11./s1.
What are the key properties of (2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;trimethyl(propyl)azanium?
(2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;trimethyl(propyl)azanium has a molecular weight of 1197.54 g/mol, XLogP of 9.91, 30 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-1-[2-(butylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;(2S,3R,4S)-1-[2-[butyl(propyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid;trimethyl(propyl)azanium is sourced from PubChem (CID 159740343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).