2-[6-(phenylmethoxycarbonylamino)-2-[[(4Z)-4-phenylmethoxycarbonyliminopentyl]amino]purin-9-yl]acetic acid

C28H29N7O6 — CID 58354116

IUPAC2-[6-(phenylmethoxycarbonylamino)-2-[[(4Z)-4-phenylmethoxycarbonyliminopentyl]amino]purin-9-yl]acetic acid
SMILESC/C(CCCNc1nc(NC(=O)OCc2ccccc2)c2ncn(CC(=O)O)c2n1)=N/C(=O)OCc1ccccc1
InChIInChI=1S/C28H29N7O6/c1-19(31-27(38)40-16-20-10-4-2-5-11-20)9-8-14-29-26-32-24(23-25(34-26)35(18-30-23)15-22(36)37)33-28(39)41-17-21-12-6-3-7-13-21/h2-7,10-13,18H,8-9,14-17H2,1H3,(H,36,37)(H2,29,32,33,34,39)/b31-19-
InChIKeyAQQZGWYHAUFTCK-DXJNIWACSA-N
MW559.58 g/mol
LogP4.65
Rot. Bonds12

About 2-[6-(phenylmethoxycarbonylamino)-2-[[(4Z)-4-phenylmethoxycarbonyliminopentyl]amino]purin-9-yl]acetic acid

2-[6-(phenylmethoxycarbonylamino)-2-[[(4Z)-4-phenylmethoxycarbonyliminopentyl]amino]purin-9-yl]acetic acid (PubChem CID 58354116) has the molecular formula C28H29N7O6 and a molecular weight of 559.58 g/mol. Its IUPAC name is 2-[6-(phenylmethoxycarbonylamino)-2-[[(4Z)-4-phenylmethoxycarbonyliminopentyl]amino]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(phenylmethoxycarbonylamino)-2-[[(4Z)-4-phenylmethoxycarbonyliminopentyl]amino]purin-9-yl]acetic acid
PubChem CID58354116
Molecular FormulaC28H29N7O6
Molecular Weight559.58 g/mol
Exact Mass559.22
IUPAC Name2-[6-(phenylmethoxycarbonylamino)-2-[[(4Z)-4-phenylmethoxycarbonyliminopentyl]amino]purin-9-yl]acetic acid
SMILESC/C(CCCNc1nc(NC(=O)OCc2ccccc2)c2ncn(CC(=O)O)c2n1)=N/C(=O)OCc1ccccc1
InChIInChI=1S/C28H29N7O6/c1-19(31-27(38)40-16-20-10-4-2-5-11-20)9-8-14-29-26-32-24(23-25(34-26)35(18-30-23)15-22(36)37)33-28(39)41-17-21-12-6-3-7-13-21/h2-7,10-13,18H,8-9,14-17H2,1H3,(H,36,37)(H2,29,32,33,34,39)/b31-19-
InChIKeyAQQZGWYHAUFTCK-DXJNIWACSA-N
XLogP4.65
TPSA169.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.58
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[9-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-6-yl]carbamate
CID 58354097
2-[2,6-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-9-yl]acetic acid
CID 178038466
tert-butyl 2-[[2-[2-[2-[bis(phenylmethoxycarbonylamino)methylideneamino]ethylamino]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetate
CID 118066461
2-[6-[benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid
CID 53319028
2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid
CID 160752179
2-(6-amino-2-phenylmethoxycarbonylpurin-9-yl)acetic acid
CID 23511189
7-[[2-(benzylamino)-9-(2-methylpropyl)purin-6-yl]amino]-N-hydroxyheptanamide
CID 127026822
2-(2-anilino-6-chloropurin-9-yl)acetic acid
CID 19036012
2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]acetic acid;2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid
CID 160752178
benzyl N-[1-(2-prop-1-ynoxyethyl)imidazo[4,5-c]quinolin-4-yl]carbamate
CID 22254451
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
CID 10913369
benzyl N-[9-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]purin-6-yl]carbamate
CID 25003082

Frequently Asked Questions

What is the IUPAC name of 2-[6-(phenylmethoxycarbonylamino)-2-[[(4Z)-4-phenylmethoxycarbonyliminopentyl]amino]purin-9-yl]acetic acid?
The IUPAC name of 2-[6-(phenylmethoxycarbonylamino)-2-[[(4Z)-4-phenylmethoxycarbonyliminopentyl]amino]purin-9-yl]acetic acid (CID 58354116) is 2-[6-(phenylmethoxycarbonylamino)-2-[[(4Z)-4-phenylmethoxycarbonyliminopentyl]amino]purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-(phenylmethoxycarbonylamino)-2-[[(4Z)-4-phenylmethoxycarbonyliminopentyl]amino]purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-(phenylmethoxycarbonylamino)-2-[[(4Z)-4-phenylmethoxycarbonyliminopentyl]amino]purin-9-yl]acetic acid is C/C(CCCNc1nc(NC(=O)OCc2ccccc2)c2ncn(CC(=O)O)c2n1)=N/C(=O)OCc1ccccc1.
What is the InChIKey of 2-[6-(phenylmethoxycarbonylamino)-2-[[(4Z)-4-phenylmethoxycarbonyliminopentyl]amino]purin-9-yl]acetic acid?
The InChIKey is AQQZGWYHAUFTCK-DXJNIWACSA-N. The full InChI is InChI=1S/C28H29N7O6/c1-19(31-27(38)40-16-20-10-4-2-5-11-20)9-8-14-29-26-32-24(23-25(34-26)35(18-30-23)15-22(36)37)33-28(39)41-17-21-12-6-3-7-13-21/h2-7,10-13,18H,8-9,14-17H2,1H3,(H,36,37)(H2,29,32,33,34,39)/b31-19-.
What are the key properties of 2-[6-(phenylmethoxycarbonylamino)-2-[[(4Z)-4-phenylmethoxycarbonyliminopentyl]amino]purin-9-yl]acetic acid?
2-[6-(phenylmethoxycarbonylamino)-2-[[(4Z)-4-phenylmethoxycarbonyliminopentyl]amino]purin-9-yl]acetic acid has a molecular weight of 559.58 g/mol, XLogP of 4.65, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(phenylmethoxycarbonylamino)-2-[[(4Z)-4-phenylmethoxycarbonyliminopentyl]amino]purin-9-yl]acetic acid is sourced from PubChem (CID 58354116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).