(2S,3S)-2-[[3-[[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]phenyl]methylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid

C46H75N7O13 — CID 171666130

IUPAC(2S,3S)-2-[[3-[[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]phenyl]methylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCc1cccc(CN[C@H](C(=O)O)[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C46H75N7O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-33(54)51-31(20-15-16-23-47)42(60)50-28-30-19-17-18-29(25-30)27-49-35(44(61)62)40(66-45-39(59)36(56)32(26-48)64-45)41-37(57)38(58)43(65-41)53-24-22-34(55)52-46(53)63/h17-19,22,24-25,31-32,35-41,43,45,49,56-59H,2-16,20-21,23,26-28,47-48H2,1H3,(H,50,60)(H,51,54)(H,61,62)(H,52,55,63)/t31-,32+,35-,36+,37-,38+,39+,40-,41-,43+,45-/m0/s1
InChIKeyQOXTVOOYHAUVQY-YCVAMTARSA-N
MW934.14 g/mol
LogP0.90
Rot. Bonds32

About (2S,3S)-2-[[3-[[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]phenyl]methylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid

(2S,3S)-2-[[3-[[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]phenyl]methylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid (PubChem CID 171666130) has the molecular formula C46H75N7O13 and a molecular weight of 934.14 g/mol. Its IUPAC name is (2S,3S)-2-[[3-[[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]phenyl]methylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[3-[[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]phenyl]methylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid
PubChem CID171666130
Molecular FormulaC46H75N7O13
Molecular Weight934.14 g/mol
Exact Mass933.54
IUPAC Name(2S,3S)-2-[[3-[[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]phenyl]methylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCc1cccc(CN[C@H](C(=O)O)[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C46H75N7O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-33(54)51-31(20-15-16-23-47)42(60)50-28-30-19-17-18-29(25-30)27-49-35(44(61)62)40(66-45-39(59)36(56)32(26-48)64-45)41-37(57)38(58)43(65-41)53-24-22-34(55)52-46(53)63/h17-19,22,24-25,31-32,35-41,43,45,49,56-59H,2-16,20-21,23,26-28,47-48H2,1H3,(H,50,60)(H,51,54)(H,61,62)(H,52,55,63)/t31-,32+,35-,36+,37-,38+,39+,40-,41-,43+,45-/m0/s1
InChIKeyQOXTVOOYHAUVQY-YCVAMTARSA-N
XLogP0.90
TPSA323.04 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.14
LogP ≤ 50.90
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-[[3-[[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]phenyl]methylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[3-[[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]phenyl]methylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid?
The IUPAC name of (2S,3S)-2-[[3-[[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]phenyl]methylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid (CID 171666130) is (2S,3S)-2-[[3-[[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]phenyl]methylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid.
What is the SMILES notation for (2S,3S)-2-[[3-[[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]phenyl]methylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid?
The canonical SMILES for (2S,3S)-2-[[3-[[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]phenyl]methylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCc1cccc(CN[C@H](C(=O)O)[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of (2S,3S)-2-[[3-[[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]phenyl]methylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid?
The InChIKey is QOXTVOOYHAUVQY-YCVAMTARSA-N. The full InChI is InChI=1S/C46H75N7O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-33(54)51-31(20-15-16-23-47)42(60)50-28-30-19-17-18-29(25-30)27-49-35(44(61)62)40(66-45-39(59)36(56)32(26-48)64-45)41-37(57)38(58)43(65-41)53-24-22-34(55)52-46(53)63/h17-19,22,24-25,31-32,35-41,43,45,49,56-59H,2-16,20-21,23,26-28,47-48H2,1H3,(H,50,60)(H,51,54)(H,61,62)(H,52,55,63)/t31-,32+,35-,36+,37-,38+,39+,40-,41-,43+,45-/m0/s1.
What are the key properties of (2S,3S)-2-[[3-[[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]phenyl]methylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid?
(2S,3S)-2-[[3-[[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]phenyl]methylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid has a molecular weight of 934.14 g/mol, XLogP of 0.90, 32 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[3-[[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]methyl]phenyl]methylamino]-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid is sourced from PubChem (CID 171666130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).