(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid

C31H41N3O8 — CID 71107453

IUPAC(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
SMILESCCCCN(C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1OCCO1)c1cccc(CN)c1
InChIInChI=1S/C31H41N3O8/c1-2-3-9-34(23-6-4-5-20(12-23)15-32)27(36)17-33-16-24(21-13-22(18-35)30-26(14-21)41-19-42-30)29(31(37)38)25(33)7-8-28-39-10-11-40-28/h4-6,12-14,24-25,28-29,35H,2-3,7-11,15-19,32H2,1H3,(H,37,38)/t24-,25+,29-/m1/s1
InChIKeyQLQVLTMZUUXQRG-BEYSDYMESA-N
MW583.68 g/mol
LogP2.82
Rot. Bonds13

About (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid (PubChem CID 71107453) has the molecular formula C31H41N3O8 and a molecular weight of 583.68 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
PubChem CID71107453
Molecular FormulaC31H41N3O8
Molecular Weight583.68 g/mol
Exact Mass583.29
IUPAC Name(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
SMILESCCCCN(C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1OCCO1)c1cccc(CN)c1
InChIInChI=1S/C31H41N3O8/c1-2-3-9-34(23-6-4-5-20(12-23)15-32)27(36)17-33-16-24(21-13-22(18-35)30-26(14-21)41-19-42-30)29(31(37)38)25(33)7-8-28-39-10-11-40-28/h4-6,12-14,24-25,28-29,35H,2-3,7-11,15-19,32H2,1H3,(H,37,38)/t24-,25+,29-/m1/s1
InChIKeyQLQVLTMZUUXQRG-BEYSDYMESA-N
XLogP2.82
TPSA144.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.68
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid
CID 71107113
(2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 54027799
(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-[2-(hydroxymethyl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid
CID 71107806
1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidine-3-carboxylic acid
CID 20830141
1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 20830202
(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 58849193
(2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid
CID 54515196
(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid
CID 58848132
(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
CID 58849366
(2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 54288394
1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 20830198
(2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 71107640

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid (CID 71107453) is (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1OCCO1)c1cccc(CN)c1.
What is the InChIKey of (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is QLQVLTMZUUXQRG-BEYSDYMESA-N. The full InChI is InChI=1S/C31H41N3O8/c1-2-3-9-34(23-6-4-5-20(12-23)15-32)27(36)17-33-16-24(21-13-22(18-35)30-26(14-21)41-19-42-30)29(31(37)38)25(33)7-8-28-39-10-11-40-28/h4-6,12-14,24-25,28-29,35H,2-3,7-11,15-19,32H2,1H3,(H,37,38)/t24-,25+,29-/m1/s1.
What are the key properties of (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid?
(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 583.68 g/mol, XLogP of 2.82, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71107453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).