ditert-butyl (2S)-2-[[4-[2-aminoethyl-[(2,4-dimethoxyquinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioate

C33H45N5O7 — CID 57132770

IUPACditert-butyl (2S)-2-[[4-[2-aminoethyl-[(2,4-dimethoxyquinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioate
SMILESCOc1nc(OC)c2cc(CN(CCN)c3ccc(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc3)ccc2n1
InChIInChI=1S/C33H45N5O7/c1-32(2,3)44-27(39)16-15-26(30(41)45-33(4,5)6)35-28(40)22-10-12-23(13-11-22)38(18-17-34)20-21-9-14-25-24(19-21)29(42-7)37-31(36-25)43-8/h9-14,19,26H,15-18,20,34H2,1-8H3,(H,35,40)/t26-/m0/s1
InChIKeyPDHKGXPQLBYLMS-SANMLTNESA-N
MW623.75 g/mol
LogP4.17
Rot. Bonds13

About ditert-butyl (2S)-2-[[4-[2-aminoethyl-[(2,4-dimethoxyquinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioate

ditert-butyl (2S)-2-[[4-[2-aminoethyl-[(2,4-dimethoxyquinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioate (PubChem CID 57132770) has the molecular formula C33H45N5O7 and a molecular weight of 623.75 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[4-[2-aminoethyl-[(2,4-dimethoxyquinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[4-[2-aminoethyl-[(2,4-dimethoxyquinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioate
PubChem CID57132770
Molecular FormulaC33H45N5O7
Molecular Weight623.75 g/mol
Exact Mass623.33
IUPAC Nameditert-butyl (2S)-2-[[4-[2-aminoethyl-[(2,4-dimethoxyquinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioate
SMILESCOc1nc(OC)c2cc(CN(CCN)c3ccc(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc3)ccc2n1
InChIInChI=1S/C33H45N5O7/c1-32(2,3)44-27(39)16-15-26(30(41)45-33(4,5)6)35-28(40)22-10-12-23(13-11-22)38(18-17-34)20-21-9-14-25-24(19-21)29(42-7)37-31(36-25)43-8/h9-14,19,26H,15-18,20,34H2,1-8H3,(H,35,40)/t26-/m0/s1
InChIKeyPDHKGXPQLBYLMS-SANMLTNESA-N
XLogP4.17
TPSA155.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ditert-butyl (2S)-2-[[4-[2-aminoethyl-[(2,4-dimethoxyquinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioate with MolForge

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Related Compounds

ditert-butyl (2R)-2-[[(4S)-4-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 135485888
4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
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
tert-butyl (2S)-5-amino-2-[[(4S)-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 135474534
ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate
CID 88510150
ditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate
CID 174543150
ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate
CID 67876922
ditert-butyl (2S)-2-[[(2S)-2-[[4-[4-[bis(2-iodoethyl)amino]phenyl]benzoyl]amino]propanoyl]amino]pentanedioate
CID 67676261
ditert-butyl (2S)-2-[(6-phenylpyridine-3-carbonyl)amino]pentanedioate
CID 174543173
dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 44570511
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[[4-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoyl]amino]pentanedioate
CID 58079456
ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)-methylamino]benzoyl]amino]pentanedioate
CID 54257543

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[4-[2-aminoethyl-[(2,4-dimethoxyquinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[4-[2-aminoethyl-[(2,4-dimethoxyquinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioate (CID 57132770) is ditert-butyl (2S)-2-[[4-[2-aminoethyl-[(2,4-dimethoxyquinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[4-[2-aminoethyl-[(2,4-dimethoxyquinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[4-[2-aminoethyl-[(2,4-dimethoxyquinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioate is COc1nc(OC)c2cc(CN(CCN)c3ccc(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc3)ccc2n1.
What is the InChIKey of ditert-butyl (2S)-2-[[4-[2-aminoethyl-[(2,4-dimethoxyquinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioate?
The InChIKey is PDHKGXPQLBYLMS-SANMLTNESA-N. The full InChI is InChI=1S/C33H45N5O7/c1-32(2,3)44-27(39)16-15-26(30(41)45-33(4,5)6)35-28(40)22-10-12-23(13-11-22)38(18-17-34)20-21-9-14-25-24(19-21)29(42-7)37-31(36-25)43-8/h9-14,19,26H,15-18,20,34H2,1-8H3,(H,35,40)/t26-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[4-[2-aminoethyl-[(2,4-dimethoxyquinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioate?
ditert-butyl (2S)-2-[[4-[2-aminoethyl-[(2,4-dimethoxyquinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioate has a molecular weight of 623.75 g/mol, XLogP of 4.17, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[4-[2-aminoethyl-[(2,4-dimethoxyquinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 57132770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).