benzyl N-[(4S)-13-(6-aminopurin-9-yl)-7-ethyl-2-methyl-5,8,9-trioxotridecan-4-yl]carbamate

C29H38N6O5 — CID 58166059

IUPACbenzyl N-[(4S)-13-(6-aminopurin-9-yl)-7-ethyl-2-methyl-5,8,9-trioxotridecan-4-yl]carbamate
SMILESCCC(CC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)CCCCn1cnc2c(N)ncnc21
InChIInChI=1S/C29H38N6O5/c1-4-21(15-24(37)22(14-19(2)3)34-29(39)40-16-20-10-6-5-7-11-20)26(38)23(36)12-8-9-13-35-18-33-25-27(30)31-17-32-28(25)35/h5-7,10-11,17-19,21-22H,4,8-9,12-16H2,1-3H3,(H,34,39)(H2,30,31,32)/t21?,22-/m0/s1
InChIKeyHRCUTFKOLGYFJU-KEKNWZKVSA-N
MW550.66 g/mol
LogP4.04
Rot. Bonds16

About benzyl N-[(4S)-13-(6-aminopurin-9-yl)-7-ethyl-2-methyl-5,8,9-trioxotridecan-4-yl]carbamate

benzyl N-[(4S)-13-(6-aminopurin-9-yl)-7-ethyl-2-methyl-5,8,9-trioxotridecan-4-yl]carbamate (PubChem CID 58166059) has the molecular formula C29H38N6O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is benzyl N-[(4S)-13-(6-aminopurin-9-yl)-7-ethyl-2-methyl-5,8,9-trioxotridecan-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-13-(6-aminopurin-9-yl)-7-ethyl-2-methyl-5,8,9-trioxotridecan-4-yl]carbamate
PubChem CID58166059
Molecular FormulaC29H38N6O5
Molecular Weight550.66 g/mol
Exact Mass550.29
IUPAC Namebenzyl N-[(4S)-13-(6-aminopurin-9-yl)-7-ethyl-2-methyl-5,8,9-trioxotridecan-4-yl]carbamate
SMILESCCC(CC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)CCCCn1cnc2c(N)ncnc21
InChIInChI=1S/C29H38N6O5/c1-4-21(15-24(37)22(14-19(2)3)34-29(39)40-16-20-10-6-5-7-11-20)26(38)23(36)12-8-9-13-35-18-33-25-27(30)31-17-32-28(25)35/h5-7,10-11,17-19,21-22H,4,8-9,12-16H2,1-3H3,(H,34,39)(H2,30,31,32)/t21?,22-/m0/s1
InChIKeyHRCUTFKOLGYFJU-KEKNWZKVSA-N
XLogP4.04
TPSA159.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze benzyl N-[(4S)-13-(6-aminopurin-9-yl)-7-ethyl-2-methyl-5,8,9-trioxotridecan-4-yl]carbamate with MolForge

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Related Compounds

benzyl N-[1-[[4-[3-(6-aminopurin-9-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 74944776
benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11236024
benzyl N-[(4S,7R)-2,9-dimethyl-7-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-oxodecan-4-yl]carbamate
CID 58473080
[(1R)-3-methyl-1-[[(2R,5S)-7-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]butyl]boronic acid
CID 58546551
(4S)-5-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 122591349
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
4-(6-aminopurin-9-yl)-N-methylbutanamide
CID 63891255
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(tetrazol-1-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791306
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
(2S)-3-[[9-[4-(1H-imidazol-2-ylamino)butyl]purin-6-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101068711

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-13-(6-aminopurin-9-yl)-7-ethyl-2-methyl-5,8,9-trioxotridecan-4-yl]carbamate?
The IUPAC name of benzyl N-[(4S)-13-(6-aminopurin-9-yl)-7-ethyl-2-methyl-5,8,9-trioxotridecan-4-yl]carbamate (CID 58166059) is benzyl N-[(4S)-13-(6-aminopurin-9-yl)-7-ethyl-2-methyl-5,8,9-trioxotridecan-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-13-(6-aminopurin-9-yl)-7-ethyl-2-methyl-5,8,9-trioxotridecan-4-yl]carbamate?
The canonical SMILES for benzyl N-[(4S)-13-(6-aminopurin-9-yl)-7-ethyl-2-methyl-5,8,9-trioxotridecan-4-yl]carbamate is CCC(CC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)CCCCn1cnc2c(N)ncnc21.
What is the InChIKey of benzyl N-[(4S)-13-(6-aminopurin-9-yl)-7-ethyl-2-methyl-5,8,9-trioxotridecan-4-yl]carbamate?
The InChIKey is HRCUTFKOLGYFJU-KEKNWZKVSA-N. The full InChI is InChI=1S/C29H38N6O5/c1-4-21(15-24(37)22(14-19(2)3)34-29(39)40-16-20-10-6-5-7-11-20)26(38)23(36)12-8-9-13-35-18-33-25-27(30)31-17-32-28(25)35/h5-7,10-11,17-19,21-22H,4,8-9,12-16H2,1-3H3,(H,34,39)(H2,30,31,32)/t21?,22-/m0/s1.
What are the key properties of benzyl N-[(4S)-13-(6-aminopurin-9-yl)-7-ethyl-2-methyl-5,8,9-trioxotridecan-4-yl]carbamate?
benzyl N-[(4S)-13-(6-aminopurin-9-yl)-7-ethyl-2-methyl-5,8,9-trioxotridecan-4-yl]carbamate has a molecular weight of 550.66 g/mol, XLogP of 4.04, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-13-(6-aminopurin-9-yl)-7-ethyl-2-methyl-5,8,9-trioxotridecan-4-yl]carbamate is sourced from PubChem (CID 58166059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).