benzyl N-[(2S)-1-[[(3S)-1-[3-(6-aminopurin-9-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C27H36N8O5 — CID 25053411

IUPACbenzyl N-[(2S)-1-[[(3S)-1-[3-(6-aminopurin-9-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1cnc2c(N)ncnc21
InChIInChI=1S/C27H36N8O5/c1-4-19(22(36)26(38)29-11-8-12-35-16-32-21-23(28)30-15-31-24(21)35)33-25(37)20(13-17(2)3)34-27(39)40-14-18-9-6-5-7-10-18/h5-7,9-10,15-17,19-20H,4,8,11-14H2,1-3H3,(H,29,38)(H,33,37)(H,34,39)(H2,28,30,31)/t19-,20-/m0/s1
InChIKeyYMCBLPZMUVVYPZ-PMACEKPBSA-N
MW552.64 g/mol
LogP1.72
Rot. Bonds14

About benzyl N-[(2S)-1-[[(3S)-1-[3-(6-aminopurin-9-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(3S)-1-[3-(6-aminopurin-9-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 25053411) has the molecular formula C27H36N8O5 and a molecular weight of 552.64 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(3S)-1-[3-(6-aminopurin-9-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(3S)-1-[3-(6-aminopurin-9-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID25053411
Molecular FormulaC27H36N8O5
Molecular Weight552.64 g/mol
Exact Mass552.28
IUPAC Namebenzyl N-[(2S)-1-[[(3S)-1-[3-(6-aminopurin-9-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1cnc2c(N)ncnc21
InChIInChI=1S/C27H36N8O5/c1-4-19(22(36)26(38)29-11-8-12-35-16-32-21-23(28)30-15-31-24(21)35)33-25(37)20(13-17(2)3)34-27(39)40-14-18-9-6-5-7-10-18/h5-7,9-10,15-17,19-20H,4,8,11-14H2,1-3H3,(H,29,38)(H,33,37)(H,34,39)(H2,28,30,31)/t19-,20-/m0/s1
InChIKeyYMCBLPZMUVVYPZ-PMACEKPBSA-N
XLogP1.72
TPSA183.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(3S)-1-[3-(6-aminopurin-9-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(3S)-1-[3-(6-aminopurin-9-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 25053411) is benzyl N-[(2S)-1-[[(3S)-1-[3-(6-aminopurin-9-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(3S)-1-[3-(6-aminopurin-9-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(3S)-1-[3-(6-aminopurin-9-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1cnc2c(N)ncnc21.
What is the InChIKey of benzyl N-[(2S)-1-[[(3S)-1-[3-(6-aminopurin-9-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is YMCBLPZMUVVYPZ-PMACEKPBSA-N. The full InChI is InChI=1S/C27H36N8O5/c1-4-19(22(36)26(38)29-11-8-12-35-16-32-21-23(28)30-15-31-24(21)35)33-25(37)20(13-17(2)3)34-27(39)40-14-18-9-6-5-7-10-18/h5-7,9-10,15-17,19-20H,4,8,11-14H2,1-3H3,(H,29,38)(H,33,37)(H,34,39)(H2,28,30,31)/t19-,20-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(3S)-1-[3-(6-aminopurin-9-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(3S)-1-[3-(6-aminopurin-9-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 552.64 g/mol, XLogP of 1.72, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(3S)-1-[3-(6-aminopurin-9-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 25053411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).