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

C30H50N8O12 — CID 11158368

IUPAC2-[(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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C30H50N8O12/c1-3-15(2)24-30(50)37-19(13-22(41)42)28(48)36-18(12-21(39)40)27(47)34-16(8-4-6-10-31)25(45)33-17(9-5-7-11-32)26(46)35-20(14-23(43)44)29(49)38-24/h15-20,24H,3-14,31-32H2,1-2H3,(H,33,45)(H,34,47)(H,35,46)(H,36,48)(H,37,50)(H,38,49)(H,39,40)(H,41,42)(H,43,44)/t15-,16-,17-,18-,19-,20-,24-/m0/s1
InChIKeyMLGXUYPQFNERIM-KNAVOGIISA-N
MW714.77 g/mol
LogP-3.36
Rot. Bonds16

About 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

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 (PubChem CID 11158368) has the molecular formula C30H50N8O12 and a molecular weight of 714.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID11158368
Molecular FormulaC30H50N8O12
Molecular Weight714.77 g/mol
Exact Mass714.35
IUPAC Name2-[(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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C30H50N8O12/c1-3-15(2)24-30(50)37-19(13-22(41)42)28(48)36-18(12-21(39)40)27(47)34-16(8-4-6-10-31)25(45)33-17(9-5-7-11-32)26(46)35-20(14-23(43)44)29(49)38-24/h15-20,24H,3-14,31-32H2,1-2H3,(H,33,45)(H,34,47)(H,35,46)(H,36,48)(H,37,50)(H,38,49)(H,39,40)(H,41,42)(H,43,44)/t15-,16-,17-,18-,19-,20-,24-/m0/s1
InChIKeyMLGXUYPQFNERIM-KNAVOGIISA-N
XLogP-3.36
TPSA338.54 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.77
LogP ≤ 5-3.36
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-(4-aminobutyl)-14-benzyl-20-[(2S)-butan-2-yl]-11,23-bis(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21,24-octaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid
CID 11274558
2-[(2R,5R)-5-[(2R)-butan-2-yl]-3,6-dioxopiperazin-2-yl]acetamide
CID 163061596
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,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
3-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]propanoic acid
CID 12071938
2-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]acetamide
CID 171116500
3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 139291189
2-[(2S,5S,14S,17S,20S,23S,26S)-20,26-bis(4-aminobutyl)-5,23-bis(3-amino-3-oxopropyl)-14-(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetic acid
CID 16747625
(3R,6R,9S,12R,15S,18R,21R,24R)-3-(4-aminobutyl)-21-benzyl-15,24-bis[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 134758720
(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25019041
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O.
What is the InChIKey of 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?
The InChIKey is MLGXUYPQFNERIM-KNAVOGIISA-N. The full InChI is InChI=1S/C30H50N8O12/c1-3-15(2)24-30(50)37-19(13-22(41)42)28(48)36-18(12-21(39)40)27(47)34-16(8-4-6-10-31)25(45)33-17(9-5-7-11-32)26(46)35-20(14-23(43)44)29(49)38-24/h15-20,24H,3-14,31-32H2,1-2H3,(H,33,45)(H,34,47)(H,35,46)(H,36,48)(H,37,50)(H,38,49)(H,39,40)(H,41,42)(H,43,44)/t15-,16-,17-,18-,19-,20-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 714.77 g/mol, XLogP of -3.36, 16 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11158368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).