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

C38H48N6O8 — CID 135474534

About 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

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 (PubChem CID 135474534) has the molecular formula C38H48N6O8 and a molecular weight of 716.84 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 135474534
• Molecular Formula: C38H48N6O8
• Molecular Weight: 716.84 g/mol
• Exact Mass: 716.35
• IUPAC Name: 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
• SMILES: C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(N)=O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C38H48N6O8/c1-9-20-44(22-24-10-15-28-27(21-24)34(48)41-23(2)40-28)26-13-11-25(12-14-26)33(47)43-30(36(50)52-38(6,7)8)17-19-32(46)42-29(16-18-31(39)45)35(49)51-37(3,4)5/h1,10-15,21,29-30H,16-20,22H2,2-8H3,(H2,39,45)(H,42,46)(H,43,47)(H,40,41,48)/t29-,30-/m0/s1
• InChIKey: SOHBUTCQNJQJGQ-KYJUHHDHSA-N
• XLogP: 3.18
• TPSA: 202.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.84
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(N)=O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of 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?

The InChIKey is SOHBUTCQNJQJGQ-KYJUHHDHSA-N. The full InChI is InChI=1S/C38H48N6O8/c1-9-20-44(22-24-10-15-28-27(21-24)34(48)41-23(2)40-28)26-13-11-25(12-14-26)33(47)43-30(36(50)52-38(6,7)8)17-19-32(46)42-29(16-18-31(39)45)35(49)51-37(3,4)5/h1,10-15,21,29-30H,16-20,22H2,2-8H3,(H2,39,45)(H,42,46)(H,43,47)(H,40,41,48)/t29-,30-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 716.84 g/mol, XLogP of 3.18, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 135474534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).