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

C41H57N5O9 — CID 135485888

IUPACditert-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
SMILESCCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C41H57N5O9/c1-12-46(24-26-13-18-30-29(23-26)36(50)43-25(2)42-30)28-16-14-27(15-17-28)35(49)45-32(38(52)55-41(9,10)11)19-21-33(47)44-31(37(51)54-40(6,7)8)20-22-34(48)53-39(3,4)5/h13-18,23,31-32H,12,19-22,24H2,1-11H3,(H,44,47)(H,45,49)(H,42,43,50)/t31-,32+/m1/s1
InChIKeyUNZUZLCFWHEMNM-ZWXJPIIXSA-N
MW763.93 g/mol
LogP5.43
Rot. Bonds15

About 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

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 (PubChem CID 135485888) has the molecular formula C41H57N5O9 and a molecular weight of 763.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameditert-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
PubChem CID135485888
Molecular FormulaC41H57N5O9
Molecular Weight763.93 g/mol
Exact Mass763.42
IUPAC Nameditert-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
SMILESCCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C41H57N5O9/c1-12-46(24-26-13-18-30-29(23-26)36(50)43-25(2)42-30)28-16-14-27(15-17-28)35(49)45-32(38(52)55-41(9,10)11)19-21-33(47)44-31(37(51)54-40(6,7)8)20-22-34(48)53-39(3,4)5/h13-18,23,31-32H,12,19-22,24H2,1-11H3,(H,44,47)(H,45,49)(H,42,43,50)/t31-,32+/m1/s1
InChIKeyUNZUZLCFWHEMNM-ZWXJPIIXSA-N
XLogP5.43
TPSA186.09 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.93
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is UNZUZLCFWHEMNM-ZWXJPIIXSA-N. The full InChI is InChI=1S/C41H57N5O9/c1-12-46(24-26-13-18-30-29(23-26)36(50)43-25(2)42-30)28-16-14-27(15-17-28)35(49)45-32(38(52)55-41(9,10)11)19-21-33(47)44-31(37(51)54-40(6,7)8)20-22-34(48)53-39(3,4)5/h13-18,23,31-32H,12,19-22,24H2,1-11H3,(H,44,47)(H,45,49)(H,42,43,50)/t31-,32+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 763.93 g/mol, XLogP of 5.43, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135485888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).