tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)anilino]-3-oxopropyl]-N-propan-2-ylcarbamate

C30H35ClN6O4 — CID 156693950

IUPACtert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)anilino]-3-oxopropyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(C[C@@H](C(=O)Nc1ccc(-c2ncnc3c2N(C)CC(=O)N3)cc1)c1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H35ClN6O4/c1-18(2)37(29(40)41-30(3,4)5)15-23(19-7-11-21(31)12-8-19)28(39)34-22-13-9-20(10-14-22)25-26-27(33-17-32-25)35-24(38)16-36(26)6/h7-14,17-18,23H,15-16H2,1-6H3,(H,34,39)(H,32,33,35,38)/t23-/m1/s1
InChIKeyYVWJXDSRUFYVSK-HSZRJFAPSA-N
MW579.10 g/mol
LogP5.55
Rot. Bonds7

About tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)anilino]-3-oxopropyl]-N-propan-2-ylcarbamate

tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)anilino]-3-oxopropyl]-N-propan-2-ylcarbamate (PubChem CID 156693950) has the molecular formula C30H35ClN6O4 and a molecular weight of 579.10 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)anilino]-3-oxopropyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)anilino]-3-oxopropyl]-N-propan-2-ylcarbamate
PubChem CID156693950
Molecular FormulaC30H35ClN6O4
Molecular Weight579.10 g/mol
Exact Mass578.24
IUPAC Nametert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)anilino]-3-oxopropyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(C[C@@H](C(=O)Nc1ccc(-c2ncnc3c2N(C)CC(=O)N3)cc1)c1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H35ClN6O4/c1-18(2)37(29(40)41-30(3,4)5)15-23(19-7-11-21(31)12-8-19)28(39)34-22-13-9-20(10-14-22)25-26-27(33-17-32-25)35-24(38)16-36(26)6/h7-14,17-18,23H,15-16H2,1-6H3,(H,34,39)(H,32,33,35,38)/t23-/m1/s1
InChIKeyYVWJXDSRUFYVSK-HSZRJFAPSA-N
XLogP5.55
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.10
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)anilino]-3-oxopropyl]-N-propan-2-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)anilino]-3-oxopropyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)anilino]-3-oxopropyl]-N-propan-2-ylcarbamate (CID 156693950) is tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)anilino]-3-oxopropyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)anilino]-3-oxopropyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)anilino]-3-oxopropyl]-N-propan-2-ylcarbamate is CC(C)N(C[C@@H](C(=O)Nc1ccc(-c2ncnc3c2N(C)CC(=O)N3)cc1)c1ccc(Cl)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)anilino]-3-oxopropyl]-N-propan-2-ylcarbamate?
The InChIKey is YVWJXDSRUFYVSK-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H35ClN6O4/c1-18(2)37(29(40)41-30(3,4)5)15-23(19-7-11-21(31)12-8-19)28(39)34-22-13-9-20(10-14-22)25-26-27(33-17-32-25)35-24(38)16-36(26)6/h7-14,17-18,23H,15-16H2,1-6H3,(H,34,39)(H,32,33,35,38)/t23-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)anilino]-3-oxopropyl]-N-propan-2-ylcarbamate?
tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)anilino]-3-oxopropyl]-N-propan-2-ylcarbamate has a molecular weight of 579.10 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)anilino]-3-oxopropyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 156693950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).