3-[(2S,5S,8S,11S,14S)-8-(4-aminobutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid

C23H36N6O11 — CID 11497863

IUPAC3-[(2S,5S,8S,11S,14S)-8-(4-aminobutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid
SMILESC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIInChI=1S/C23H36N6O11/c1-11-19(36)26-13(5-7-16(30)31)21(38)28-14(6-8-17(32)33)22(39)27-12(4-2-3-9-24)20(37)29-15(10-18(34)35)23(40)25-11/h11-15H,2-10,24H2,1H3,(H,25,40)(H,26,36)(H,27,39)(H,28,38)(H,29,37)(H,30,31)(H,32,33)(H,34,35)/t11-,12-,13-,14-,15-/m0/s1
InChIKeyGVMHCOZMMZDPDS-YTFOTSKYSA-N
MW572.57 g/mol
LogP-3.22
Rot. Bonds12

About 3-[(2S,5S,8S,11S,14S)-8-(4-aminobutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid

3-[(2S,5S,8S,11S,14S)-8-(4-aminobutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid (PubChem CID 11497863) has the molecular formula C23H36N6O11 and a molecular weight of 572.57 g/mol. Its IUPAC name is 3-[(2S,5S,8S,11S,14S)-8-(4-aminobutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,5S,8S,11S,14S)-8-(4-aminobutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid
PubChem CID11497863
Molecular FormulaC23H36N6O11
Molecular Weight572.57 g/mol
Exact Mass572.24
IUPAC Name3-[(2S,5S,8S,11S,14S)-8-(4-aminobutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid
SMILESC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIInChI=1S/C23H36N6O11/c1-11-19(36)26-13(5-7-16(30)31)21(38)28-14(6-8-17(32)33)22(39)27-12(4-2-3-9-24)20(37)29-15(10-18(34)35)23(40)25-11/h11-15H,2-10,24H2,1H3,(H,25,40)(H,26,36)(H,27,39)(H,28,38)(H,29,37)(H,30,31)(H,32,33)(H,34,35)/t11-,12-,13-,14-,15-/m0/s1
InChIKeyGVMHCOZMMZDPDS-YTFOTSKYSA-N
XLogP-3.22
TPSA283.42 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.57
LogP ≤ 5-3.22
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[(2S,5S,8S,11S,14S)-8-(4-aminobutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid with MolForge

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Related Compounds

3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8,17-bis(carboxymethyl)-5-[(1R)-1-hydroxyethyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid
CID 11527851
3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8-(2-carboxyethyl)-17-(carboxymethyl)-5-[(1R)-1-hydroxyethyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid
CID 11556812
3-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]propanoic acid
CID 12071938
(3S,6R,9S,12R)-3,9-bis(4-aminobutyl)-6,12-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 102389498
2-[(2S,5S,8S,11S,14S,17S)-14,17-bis(4-aminobutyl)-5-[(2S)-butan-2-yl]-8,11-bis(carboxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid
CID 11158368
2-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]acetamide
CID 171116500
3-[(2S,5R,8R,11S,14S,17S,20S)-17-(carboxymethyl)-11-[3-(diaminomethylideneamino)propyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-5,8-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid
CID 11693461
(3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride
CID 175673132
3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid
CID 172877913
2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid
CID 11377535
3-(4-aminobutyl)-6-pentylpiperazine-2,5-dione
CID 147838598
2-[(2S,5S,8S)-5-(4-aminobutyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]acetic acid
CID 11178569

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S,8S,11S,14S)-8-(4-aminobutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,5S,8S,11S,14S)-8-(4-aminobutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid (CID 11497863) is 3-[(2S,5S,8S,11S,14S)-8-(4-aminobutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,5S,8S,11S,14S)-8-(4-aminobutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,5S,8S,11S,14S)-8-(4-aminobutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid is C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O.
What is the InChIKey of 3-[(2S,5S,8S,11S,14S)-8-(4-aminobutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid?
The InChIKey is GVMHCOZMMZDPDS-YTFOTSKYSA-N. The full InChI is InChI=1S/C23H36N6O11/c1-11-19(36)26-13(5-7-16(30)31)21(38)28-14(6-8-17(32)33)22(39)27-12(4-2-3-9-24)20(37)29-15(10-18(34)35)23(40)25-11/h11-15H,2-10,24H2,1H3,(H,25,40)(H,26,36)(H,27,39)(H,28,38)(H,29,37)(H,30,31)(H,32,33)(H,34,35)/t11-,12-,13-,14-,15-/m0/s1.
What are the key properties of 3-[(2S,5S,8S,11S,14S)-8-(4-aminobutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid?
3-[(2S,5S,8S,11S,14S)-8-(4-aminobutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid has a molecular weight of 572.57 g/mol, XLogP of -3.22, 12 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S,8S,11S,14S)-8-(4-aminobutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid is sourced from PubChem (CID 11497863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).