4-[1-[3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]propyl]triazol-4-yl]-N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]butanamide

C28H51N9O9 — CID 118882986

IUPAC4-[1-[3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]propyl]triazol-4-yl]-N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]butanamide
SMILESCCCNC(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(O)C3O)C(N)C(O)C2O)nn1)C(C)=O
InChIInChI=1S/C28H51N9O9/c1-3-8-32-21(40)14-36(15(2)38)9-5-10-37-13-16(34-35-37)6-4-7-20(39)33-12-19-24(42)25(43)22(31)28(45-19)46-27-18(30)11-17(29)23(41)26(27)44/h13,17-19,22-28,41-44H,3-12,14,29-31H2,1-2H3,(H,32,40)(H,33,39)
InChIKeyNPPFKXUSNAUBOQ-UHFFFAOYSA-N
MW657.77 g/mol
LogP-4.58
Rot. Bonds16

About 4-[1-[3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]propyl]triazol-4-yl]-N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]butanamide

4-[1-[3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]propyl]triazol-4-yl]-N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]butanamide (PubChem CID 118882986) has the molecular formula C28H51N9O9 and a molecular weight of 657.77 g/mol. Its IUPAC name is 4-[1-[3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]propyl]triazol-4-yl]-N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]butanamide.

Molecular Properties

Compound Name4-[1-[3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]propyl]triazol-4-yl]-N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]butanamide
PubChem CID118882986
Molecular FormulaC28H51N9O9
Molecular Weight657.77 g/mol
Exact Mass657.38
IUPAC Name4-[1-[3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]propyl]triazol-4-yl]-N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]butanamide
SMILESCCCNC(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(O)C3O)C(N)C(O)C2O)nn1)C(C)=O
InChIInChI=1S/C28H51N9O9/c1-3-8-32-21(40)14-36(15(2)38)9-5-10-37-13-16(34-35-37)6-4-7-20(39)33-12-19-24(42)25(43)22(31)28(45-19)46-27-18(30)11-17(29)23(41)26(27)44/h13,17-19,22-28,41-44H,3-12,14,29-31H2,1-2H3,(H,32,40)(H,33,39)
InChIKeyNPPFKXUSNAUBOQ-UHFFFAOYSA-N
XLogP-4.58
TPSA286.66 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.77
LogP ≤ 5-4.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 4-[1-[3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]propyl]triazol-4-yl]-N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]propyl]triazol-4-yl]-N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]butanamide?
The IUPAC name of 4-[1-[3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]propyl]triazol-4-yl]-N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]butanamide (CID 118882986) is 4-[1-[3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]propyl]triazol-4-yl]-N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]butanamide.
What is the SMILES notation for 4-[1-[3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]propyl]triazol-4-yl]-N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]butanamide?
The canonical SMILES for 4-[1-[3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]propyl]triazol-4-yl]-N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]butanamide is CCCNC(=O)CN(CCCn1cc(CCCC(=O)NCC2OC(OC3C(N)CC(N)C(O)C3O)C(N)C(O)C2O)nn1)C(C)=O.
What is the InChIKey of 4-[1-[3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]propyl]triazol-4-yl]-N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]butanamide?
The InChIKey is NPPFKXUSNAUBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N9O9/c1-3-8-32-21(40)14-36(15(2)38)9-5-10-37-13-16(34-35-37)6-4-7-20(39)33-12-19-24(42)25(43)22(31)28(45-19)46-27-18(30)11-17(29)23(41)26(27)44/h13,17-19,22-28,41-44H,3-12,14,29-31H2,1-2H3,(H,32,40)(H,33,39).
What are the key properties of 4-[1-[3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]propyl]triazol-4-yl]-N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]butanamide?
4-[1-[3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]propyl]triazol-4-yl]-N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]butanamide has a molecular weight of 657.77 g/mol, XLogP of -4.58, 16 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]propyl]triazol-4-yl]-N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3,4-dihydroxyoxan-2-yl]methyl]butanamide is sourced from PubChem (CID 118882986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).