(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]butanoic acid

C25H34N8O6 — CID 155554732

IUPAC(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]butanoic acid
SMILESNC(=O)c1cccc(CCCCN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C25H34N8O6/c26-16(25(37)38)7-9-32(8-2-1-4-14-5-3-6-15(10-14)22(28)36)11-17-19(34)20(35)24(39-17)33-13-31-18-21(27)29-12-30-23(18)33/h3,5-6,10,12-13,16-17,19-20,24,34-35H,1-2,4,7-9,11,26H2,(H2,28,36)(H,37,38)(H2,27,29,30)/t16-,17+,19+,20+,24+/m0/s1
InChIKeyMQWNVMPLQQATGE-IKEGABRUSA-N
MW542.60 g/mol
LogP-0.75
Rot. Bonds13

About (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]butanoic acid

(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]butanoic acid (PubChem CID 155554732) has the molecular formula C25H34N8O6 and a molecular weight of 542.60 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]butanoic acid
PubChem CID155554732
Molecular FormulaC25H34N8O6
Molecular Weight542.60 g/mol
Exact Mass542.26
IUPAC Name(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]butanoic acid
SMILESNC(=O)c1cccc(CCCCN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C25H34N8O6/c26-16(25(37)38)7-9-32(8-2-1-4-14-5-3-6-15(10-14)22(28)36)11-17-19(34)20(35)24(39-17)33-13-31-18-21(27)29-12-30-23(18)33/h3,5-6,10,12-13,16-17,19-20,24,34-35H,1-2,4,7-9,11,26H2,(H2,28,36)(H,37,38)(H2,27,29,30)/t16-,17+,19+,20+,24+/m0/s1
InChIKeyMQWNVMPLQQATGE-IKEGABRUSA-N
XLogP-0.75
TPSA228.96 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 5-0.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]butanoic acid (CID 155554732) is (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]butanoic acid is NC(=O)c1cccc(CCCCN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]butanoic acid?
The InChIKey is MQWNVMPLQQATGE-IKEGABRUSA-N. The full InChI is InChI=1S/C25H34N8O6/c26-16(25(37)38)7-9-32(8-2-1-4-14-5-3-6-15(10-14)22(28)36)11-17-19(34)20(35)24(39-17)33-13-31-18-21(27)29-12-30-23(18)33/h3,5-6,10,12-13,16-17,19-20,24,34-35H,1-2,4,7-9,11,26H2,(H2,28,36)(H,37,38)(H2,27,29,30)/t16-,17+,19+,20+,24+/m0/s1.
What are the key properties of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]butanoic acid?
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]butanoic acid has a molecular weight of 542.60 g/mol, XLogP of -0.75, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]butanoic acid is sourced from PubChem (CID 155554732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).