(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxohenicosanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxotricosanoic acid

C90H168N6O18 — CID 158626288

IUPAC(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxohenicosanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxotricosanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)C[C@@H](CCC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)C[C@@H](CCC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O.CCCCCCCCCCCCCCCCCCCC(=O)C[C@@H](CCC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C32H60N2O6.C30H56N2O6.C28H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(35)26-27(31(37)38)23-24-30(36)34-25-20-19-22-29(33)32(39)40;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26(33)24-25(29(35)36)21-22-28(34)32-23-18-17-20-27(31)30(37)38;1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(31)22-23(27(33)34)19-20-26(32)30-21-16-15-18-25(29)28(35)36/h27,29H,2-26,33H2,1H3,(H,34,36)(H,37,38)(H,39,40);25,27H,2-24,31H2,1H3,(H,32,34)(H,35,36)(H,37,38);23,25H,2-22,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)/t27-,29+;25-,27+;23-,25+/m111/s1
InChIKeyHYPZTMKOCWHJOE-FMSDIAFESA-N
MW1622.36 g/mol
LogP19.16
Rot. Bonds84

About (2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxohenicosanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxotricosanoic acid

(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxohenicosanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxotricosanoic acid (PubChem CID 158626288) has the molecular formula C90H168N6O18 and a molecular weight of 1622.36 g/mol. Its IUPAC name is (2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxohenicosanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxotricosanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxohenicosanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxotricosanoic acid
PubChem CID158626288
Molecular FormulaC90H168N6O18
Molecular Weight1622.36 g/mol
Exact Mass1621.24
IUPAC Name(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxohenicosanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxotricosanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)C[C@@H](CCC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)C[C@@H](CCC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O.CCCCCCCCCCCCCCCCCCCC(=O)C[C@@H](CCC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C32H60N2O6.C30H56N2O6.C28H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(35)26-27(31(37)38)23-24-30(36)34-25-20-19-22-29(33)32(39)40;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26(33)24-25(29(35)36)21-22-28(34)32-23-18-17-20-27(31)30(37)38;1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(31)22-23(27(33)34)19-20-26(32)30-21-16-15-18-25(29)28(35)36/h27,29H,2-26,33H2,1H3,(H,34,36)(H,37,38)(H,39,40);25,27H,2-24,31H2,1H3,(H,32,34)(H,35,36)(H,37,38);23,25H,2-22,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)/t27-,29+;25-,27+;23-,25+/m111/s1
InChIKeyHYPZTMKOCWHJOE-FMSDIAFESA-N
XLogP19.16
TPSA440.37 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds84
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001622.36
LogP ≤ 519.16
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxohenicosanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxotricosanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
(2R)-2-[3-[[(5S,12S)-5,12-diamino-6,13-dioxotetradecyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 165024771
(2R)-2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanoic acid
CID 58214499
(2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide
CID 87995188
(2R)-2-[(9S)-9-amino-10-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3,10-dioxodecyl]-4-oxoheptadecanedioic acid
CID 161107323
(2S)-2-amino-6-(dodecylcarbamoylamino)hexanoic acid
CID 15825732
(2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxopentacosanedioic acid;tris((methyldisulfanyl)methane)
CID 159251298
2-ethyl-18-(octadecanoylamino)octadecanoic acid
CID 87557567
(2R)-2-[3-[[(5S)-5-(ethylamino)-6-oxo-7-(2-oxopropylamino)heptyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;molecular hydrogen
CID 161139187
(2R)-2-[(9S)-9-amino-3,10-dioxotetradecyl]-4-oxoheptadecanedioic acid;(3S)-3-aminohexan-2-one;14-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid;methane
CID 159072990
20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid
CID 123299935

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxohenicosanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxotricosanoic acid?
The IUPAC name of (2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxohenicosanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxotricosanoic acid (CID 158626288) is (2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxohenicosanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxotricosanoic acid.
What is the SMILES notation for (2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxohenicosanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxotricosanoic acid?
The canonical SMILES for (2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxohenicosanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxotricosanoic acid is CCCCCCCCCCCCCCCC(=O)C[C@@H](CCC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)C[C@@H](CCC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O.CCCCCCCCCCCCCCCCCCCC(=O)C[C@@H](CCC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxohenicosanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxotricosanoic acid?
The InChIKey is HYPZTMKOCWHJOE-FMSDIAFESA-N. The full InChI is InChI=1S/C32H60N2O6.C30H56N2O6.C28H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(35)26-27(31(37)38)23-24-30(36)34-25-20-19-22-29(33)32(39)40;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26(33)24-25(29(35)36)21-22-28(34)32-23-18-17-20-27(31)30(37)38;1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24(31)22-23(27(33)34)19-20-26(32)30-21-16-15-18-25(29)28(35)36/h27,29H,2-26,33H2,1H3,(H,34,36)(H,37,38)(H,39,40);25,27H,2-24,31H2,1H3,(H,32,34)(H,35,36)(H,37,38);23,25H,2-22,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)/t27-,29+;25-,27+;23-,25+/m111/s1.
What are the key properties of (2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxohenicosanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxotricosanoic acid?
(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxohenicosanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxotricosanoic acid has a molecular weight of 1622.36 g/mol, XLogP of 19.16, 84 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxohenicosanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxotricosanoic acid is sourced from PubChem (CID 158626288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).