[1-[2-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]-methylamino]ethyl-methylcarbamoyl]oxy-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate

C28H39N7O9 — CID 177277874

IUPAC[1-[2-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]-methylamino]ethyl-methylcarbamoyl]oxy-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate
SMILESCC(=O)OCC1(C)C=C2C(=O)C(C)(O)C3(CC3)C(C)=C2C1OC(=O)N(C)CCN(C)C(=O)CNC(=O)CNC(=O)CN=[N+]=[N-]
InChIInChI=1S/C28H39N7O9/c1-16-22-18(23(40)27(4,42)28(16)7-8-28)11-26(3,15-43-17(2)36)24(22)44-25(41)35(6)10-9-34(5)21(39)14-31-19(37)12-30-20(38)13-32-33-29/h11,24,42H,7-10,12-15H2,1-6H3,(H,30,38)(H,31,37)
InChIKeyAYVHISYEDSGUKL-UHFFFAOYSA-N
MW617.66 g/mol
LogP0.36
Rot. Bonds12

About [1-[2-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]-methylamino]ethyl-methylcarbamoyl]oxy-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate

[1-[2-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]-methylamino]ethyl-methylcarbamoyl]oxy-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate (PubChem CID 177277874) has the molecular formula C28H39N7O9 and a molecular weight of 617.66 g/mol. Its IUPAC name is [1-[2-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]-methylamino]ethyl-methylcarbamoyl]oxy-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate.

Molecular Properties

Compound Name[1-[2-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]-methylamino]ethyl-methylcarbamoyl]oxy-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate
PubChem CID177277874
Molecular FormulaC28H39N7O9
Molecular Weight617.66 g/mol
Exact Mass617.28
IUPAC Name[1-[2-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]-methylamino]ethyl-methylcarbamoyl]oxy-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate
SMILESCC(=O)OCC1(C)C=C2C(=O)C(C)(O)C3(CC3)C(C)=C2C1OC(=O)N(C)CCN(C)C(=O)CNC(=O)CNC(=O)CN=[N+]=[N-]
InChIInChI=1S/C28H39N7O9/c1-16-22-18(23(40)27(4,42)28(16)7-8-28)11-26(3,15-43-17(2)36)24(22)44-25(41)35(6)10-9-34(5)21(39)14-31-19(37)12-30-20(38)13-32-33-29/h11,24,42H,7-10,12-15H2,1-6H3,(H,30,38)(H,31,37)
InChIKeyAYVHISYEDSGUKL-UHFFFAOYSA-N
XLogP0.36
TPSA220.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.66
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]-methylamino]ethyl-methylcarbamoyl]oxy-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate?
The IUPAC name of [1-[2-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]-methylamino]ethyl-methylcarbamoyl]oxy-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate (CID 177277874) is [1-[2-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]-methylamino]ethyl-methylcarbamoyl]oxy-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate.
What is the SMILES notation for [1-[2-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]-methylamino]ethyl-methylcarbamoyl]oxy-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate?
The canonical SMILES for [1-[2-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]-methylamino]ethyl-methylcarbamoyl]oxy-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate is CC(=O)OCC1(C)C=C2C(=O)C(C)(O)C3(CC3)C(C)=C2C1OC(=O)N(C)CCN(C)C(=O)CNC(=O)CNC(=O)CN=[N+]=[N-].
What is the InChIKey of [1-[2-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]-methylamino]ethyl-methylcarbamoyl]oxy-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate?
The InChIKey is AYVHISYEDSGUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O9/c1-16-22-18(23(40)27(4,42)28(16)7-8-28)11-26(3,15-43-17(2)36)24(22)44-25(41)35(6)10-9-34(5)21(39)14-31-19(37)12-30-20(38)13-32-33-29/h11,24,42H,7-10,12-15H2,1-6H3,(H,30,38)(H,31,37).
What are the key properties of [1-[2-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]-methylamino]ethyl-methylcarbamoyl]oxy-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate?
[1-[2-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]-methylamino]ethyl-methylcarbamoyl]oxy-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate has a molecular weight of 617.66 g/mol, XLogP of 0.36, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]-methylamino]ethyl-methylcarbamoyl]oxy-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate is sourced from PubChem (CID 177277874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).