tert-butyl (2S)-2-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate

C35H47N5O7 — CID 135469208

IUPACtert-butyl (2S)-2-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILESCCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C35H47N5O7/c1-10-40(20-23-11-16-27-26(19-23)31(43)38-22(3)37-27)25-14-12-24(13-15-25)30(42)39-28(33(45)47-35(7,8)9)17-18-29(41)36-21(2)32(44)46-34(4,5)6/h11-16,19,21,28H,10,17-18,20H2,1-9H3,(H,36,41)(H,39,42)(H,37,38,43)/t21-,28-/m0/s1
InChIKeyOTPVOXAPNSSWDX-KMRXNPHXSA-N
MW649.79 g/mol
LogP4.32
Rot. Bonds12

About tert-butyl (2S)-2-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate

tert-butyl (2S)-2-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 135469208) has the molecular formula C35H47N5O7 and a molecular weight of 649.79 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate
PubChem CID135469208
Molecular FormulaC35H47N5O7
Molecular Weight649.79 g/mol
Exact Mass649.35
IUPAC Nametert-butyl (2S)-2-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILESCCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C35H47N5O7/c1-10-40(20-23-11-16-27-26(19-23)31(43)38-22(3)37-27)25-14-12-24(13-15-25)30(42)39-28(33(45)47-35(7,8)9)17-18-29(41)36-21(2)32(44)46-34(4,5)6/h11-16,19,21,28H,10,17-18,20H2,1-9H3,(H,36,41)(H,39,42)(H,37,38,43)/t21-,28-/m0/s1
InChIKeyOTPVOXAPNSSWDX-KMRXNPHXSA-N
XLogP4.32
TPSA159.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.79
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-2-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 135469208) is tert-butyl (2S)-2-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate is CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The InChIKey is OTPVOXAPNSSWDX-KMRXNPHXSA-N. The full InChI is InChI=1S/C35H47N5O7/c1-10-40(20-23-11-16-27-26(19-23)31(43)38-22(3)37-27)25-14-12-24(13-15-25)30(42)39-28(33(45)47-35(7,8)9)17-18-29(41)36-21(2)32(44)46-34(4,5)6/h11-16,19,21,28H,10,17-18,20H2,1-9H3,(H,36,41)(H,39,42)(H,37,38,43)/t21-,28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
tert-butyl (2S)-2-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 649.79 g/mol, XLogP of 4.32, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 135469208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).