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

C26H36N8O6 — CID 155512611

IUPAC(2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]pentanoic acid
SMILESNC(=O)c1cccc(CCCCN(CCC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C26H36N8O6/c27-17(26(38)39)8-4-10-33(9-2-1-5-15-6-3-7-16(11-15)23(29)37)12-18-20(35)21(36)25(40-18)34-14-32-19-22(28)30-13-31-24(19)34/h3,6-7,11,13-14,17-18,20-21,25,35-36H,1-2,4-5,8-10,12,27H2,(H2,29,37)(H,38,39)(H2,28,30,31)/t17-,18+,20+,21+,25+/m0/s1
InChIKeyPNULRDZZJLVMJS-PJBGZOMASA-N
MW556.62 g/mol
LogP-0.36
Rot. Bonds14

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

(2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]pentanoic acid (PubChem CID 155512611) has the molecular formula C26H36N8O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]pentanoic acid
PubChem CID155512611
Molecular FormulaC26H36N8O6
Molecular Weight556.62 g/mol
Exact Mass556.28
IUPAC Name(2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]pentanoic acid
SMILESNC(=O)c1cccc(CCCCN(CCC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C26H36N8O6/c27-17(26(38)39)8-4-10-33(9-2-1-5-15-6-3-7-16(11-15)23(29)37)12-18-20(35)21(36)25(40-18)34-14-32-19-22(28)30-13-31-24(19)34/h3,6-7,11,13-14,17-18,20-21,25,35-36H,1-2,4-5,8-10,12,27H2,(H2,29,37)(H,38,39)(H2,28,30,31)/t17-,18+,20+,21+,25+/m0/s1
InChIKeyPNULRDZZJLVMJS-PJBGZOMASA-N
XLogP-0.36
TPSA228.96 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 5-0.36
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-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]pentanoic acid (CID 155512611) is (2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]pentanoic acid is NC(=O)c1cccc(CCCCN(CCC[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-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]pentanoic acid?
The InChIKey is PNULRDZZJLVMJS-PJBGZOMASA-N. The full InChI is InChI=1S/C26H36N8O6/c27-17(26(38)39)8-4-10-33(9-2-1-5-15-6-3-7-16(11-15)23(29)37)12-18-20(35)21(36)25(40-18)34-14-32-19-22(28)30-13-31-24(19)34/h3,6-7,11,13-14,17-18,20-21,25,35-36H,1-2,4-5,8-10,12,27H2,(H2,29,37)(H,38,39)(H2,28,30,31)/t17-,18+,20+,21+,25+/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]pentanoic acid?
(2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]pentanoic acid has a molecular weight of 556.62 g/mol, XLogP of -0.36, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[4-(3-carbamoylphenyl)butyl]amino]pentanoic acid is sourced from PubChem (CID 155512611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).