2-[2-(2,2-dimethylpropanoylamino)ethyl-[2-[2-(methylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid

C17H25N7O5 — CID 135977659

IUPAC2-[2-(2,2-dimethylpropanoylamino)ethyl-[2-[2-(methylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
SMILESCNc1nc2c(ncn2CC(=O)N(CCNC(=O)C(C)(C)C)CC(=O)O)c(=O)[nH]1
InChIInChI=1S/C17H25N7O5/c1-17(2,3)15(29)19-5-6-23(8-11(26)27)10(25)7-24-9-20-12-13(24)21-16(18-4)22-14(12)28/h9H,5-8H2,1-4H3,(H,19,29)(H,26,27)(H2,18,21,22,28)
InChIKeyKKSHRLFVRDWJOJ-UHFFFAOYSA-N
MW407.43 g/mol
LogP-0.76
Rot. Bonds8

About 2-[2-(2,2-dimethylpropanoylamino)ethyl-[2-[2-(methylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid

2-[2-(2,2-dimethylpropanoylamino)ethyl-[2-[2-(methylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid (PubChem CID 135977659) has the molecular formula C17H25N7O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylpropanoylamino)ethyl-[2-[2-(methylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylpropanoylamino)ethyl-[2-[2-(methylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
PubChem CID135977659
Molecular FormulaC17H25N7O5
Molecular Weight407.43 g/mol
Exact Mass407.19
IUPAC Name2-[2-(2,2-dimethylpropanoylamino)ethyl-[2-[2-(methylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
SMILESCNc1nc2c(ncn2CC(=O)N(CCNC(=O)C(C)(C)C)CC(=O)O)c(=O)[nH]1
InChIInChI=1S/C17H25N7O5/c1-17(2,3)15(29)19-5-6-23(8-11(26)27)10(25)7-24-9-20-12-13(24)21-16(18-4)22-14(12)28/h9H,5-8H2,1-4H3,(H,19,29)(H,26,27)(H2,18,21,22,28)
InChIKeyKKSHRLFVRDWJOJ-UHFFFAOYSA-N
XLogP-0.76
TPSA162.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[2-(2,2-dimethylpropanoylamino)ethyl-[2-[2-(methylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid with MolForge

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Related Compounds

N-[2-(methylamino)ethyl]-2-[2-(methylamino)-6-oxo-1H-purin-9-yl]-N-(2-oxopropyl)acetamide
CID 160551084
2-[2-acetamidoethyl-[2-[2-(iodophosphanylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 136642502
ethane;ethene;2-[2-(hydroxymethylamino)ethyl-[2-[6-oxo-2-(phosphanylamino)-1H-purin-9-yl]acetyl]amino]acetic acid
CID 143450863
2-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 136674942
ethyl 2-[[2-[2-(benzylamino)-6-oxo-1H-purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 135535750
2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide
CID 166164333
2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide;ethane
CID 166164332
2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 136792098
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[2-[(4-hydroxyphenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 163851785
2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-aminopropyl]amino]acetic acid
CID 137348200
2-[2-(methylamino)ethyl-[2-[2-(methylamino)-6-(phosphanylamino)purin-9-yl]acetyl]amino]acetic acid
CID 143862992
N-(2-aminoethyl)-N-[2-[2-[(2-amino-2-oxoethyl)-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide
CID 137125275

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylpropanoylamino)ethyl-[2-[2-(methylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[2-(2,2-dimethylpropanoylamino)ethyl-[2-[2-(methylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid (CID 135977659) is 2-[2-(2,2-dimethylpropanoylamino)ethyl-[2-[2-(methylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylpropanoylamino)ethyl-[2-[2-(methylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[2-(2,2-dimethylpropanoylamino)ethyl-[2-[2-(methylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid is CNc1nc2c(ncn2CC(=O)N(CCNC(=O)C(C)(C)C)CC(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-[2-(2,2-dimethylpropanoylamino)ethyl-[2-[2-(methylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid?
The InChIKey is KKSHRLFVRDWJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O5/c1-17(2,3)15(29)19-5-6-23(8-11(26)27)10(25)7-24-9-20-12-13(24)21-16(18-4)22-14(12)28/h9H,5-8H2,1-4H3,(H,19,29)(H,26,27)(H2,18,21,22,28).
What are the key properties of 2-[2-(2,2-dimethylpropanoylamino)ethyl-[2-[2-(methylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid?
2-[2-(2,2-dimethylpropanoylamino)ethyl-[2-[2-(methylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid has a molecular weight of 407.43 g/mol, XLogP of -0.76, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylpropanoylamino)ethyl-[2-[2-(methylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 135977659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).