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

C33H40N8O6 — CID 46930722

IUPACbenzyl N-[(2S)-1-[[4-[3-(6-amino-2-methoxypurin-9-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOc1nc(N)c2ncn(CCCNC(=O)C(=O)C(Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)c2n1
InChIInChI=1S/C33H40N8O6/c1-21(2)17-25(38-33(45)47-19-23-13-8-5-9-14-23)30(43)37-24(18-22-11-6-4-7-12-22)27(42)31(44)35-15-10-16-41-20-36-26-28(34)39-32(46-3)40-29(26)41/h4-9,11-14,20-21,24-25H,10,15-19H2,1-3H3,(H,35,44)(H,37,43)(H,38,45)(H2,34,39,40)/t24?,25-/m0/s1
InChIKeyLMZPTXHQVRKQEC-BBMPLOMVSA-N
MW644.73 g/mol
LogP2.56
Rot. Bonds16

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

benzyl N-[(2S)-1-[[4-[3-(6-amino-2-methoxypurin-9-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 46930722) has the molecular formula C33H40N8O6 and a molecular weight of 644.73 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[4-[3-(6-amino-2-methoxypurin-9-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[4-[3-(6-amino-2-methoxypurin-9-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID46930722
Molecular FormulaC33H40N8O6
Molecular Weight644.73 g/mol
Exact Mass644.31
IUPAC Namebenzyl N-[(2S)-1-[[4-[3-(6-amino-2-methoxypurin-9-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOc1nc(N)c2ncn(CCCNC(=O)C(=O)C(Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)c2n1
InChIInChI=1S/C33H40N8O6/c1-21(2)17-25(38-33(45)47-19-23-13-8-5-9-14-23)30(43)37-24(18-22-11-6-4-7-12-22)27(42)31(44)35-15-10-16-41-20-36-26-28(34)39-32(46-3)40-29(26)41/h4-9,11-14,20-21,24-25H,10,15-19H2,1-3H3,(H,35,44)(H,37,43)(H,38,45)(H2,34,39,40)/t24?,25-/m0/s1
InChIKeyLMZPTXHQVRKQEC-BBMPLOMVSA-N
XLogP2.56
TPSA192.45 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.73
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[[4-[3-(6-amino-2-methoxypurin-9-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[4-[3-(6-amino-2-methoxypurin-9-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[4-[3-(6-amino-2-methoxypurin-9-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 46930722) is benzyl N-[(2S)-1-[[4-[3-(6-amino-2-methoxypurin-9-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[4-[3-(6-amino-2-methoxypurin-9-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[4-[3-(6-amino-2-methoxypurin-9-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is COc1nc(N)c2ncn(CCCNC(=O)C(=O)C(Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)c2n1.
What is the InChIKey of benzyl N-[(2S)-1-[[4-[3-(6-amino-2-methoxypurin-9-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is LMZPTXHQVRKQEC-BBMPLOMVSA-N. The full InChI is InChI=1S/C33H40N8O6/c1-21(2)17-25(38-33(45)47-19-23-13-8-5-9-14-23)30(43)37-24(18-22-11-6-4-7-12-22)27(42)31(44)35-15-10-16-41-20-36-26-28(34)39-32(46-3)40-29(26)41/h4-9,11-14,20-21,24-25H,10,15-19H2,1-3H3,(H,35,44)(H,37,43)(H,38,45)(H2,34,39,40)/t24?,25-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[4-[3-(6-amino-2-methoxypurin-9-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[4-[3-(6-amino-2-methoxypurin-9-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 644.73 g/mol, XLogP of 2.56, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[4-[3-(6-amino-2-methoxypurin-9-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 46930722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).