methyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate

C30H29N7O5 — CID 10745588

About methyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate

methyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate (PubChem CID 10745588) has the molecular formula C30H29N7O5 and a molecular weight of 567.61 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate
• PubChem CID: 10745588
• Molecular Formula: C30H29N7O5
• Molecular Weight: 567.61 g/mol
• Exact Mass: 567.22
• IUPAC Name: methyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate
• SMILES: COC(=O)[C@H](CCCN1C(=O)c2ccccc2C1=O)NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1
• InChI: InChI=1S/C30H29N7O5/c1-42-29(41)24(7-4-14-37-27(39)20-5-2-3-6-21(20)28(37)40)34-26(38)18-9-11-19(12-10-18)33-16-17-8-13-23-22(15-17)25(31)36-30(32)35-23/h2-3,5-6,8-13,15,24,33H,4,7,14,16H2,1H3,(H,34,38)(H4,31,32,35,36)/t24-/m0/s1
• InChIKey: PWIYEHOEIICMDH-DEOSSOPVSA-N
• XLogP: 2.75
• TPSA: 182.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.61
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate?

The IUPAC name of methyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate (CID 10745588) is methyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate.

What is the SMILES notation for methyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate?

The canonical SMILES for methyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate is COC(=O)[C@H](CCCN1C(=O)c2ccccc2C1=O)NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1.

What is the InChIKey of methyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate?

The InChIKey is PWIYEHOEIICMDH-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H29N7O5/c1-42-29(41)24(7-4-14-37-27(39)20-5-2-3-6-21(20)28(37)40)34-26(38)18-9-11-19(12-10-18)33-16-17-8-13-23-22(15-17)25(31)36-30(32)35-23/h2-3,5-6,8-13,15,24,33H,4,7,14,16H2,1H3,(H,34,38)(H4,31,32,35,36)/t24-/m0/s1.

What are the key properties of methyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate?

methyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate has a molecular weight of 567.61 g/mol, XLogP of 2.75, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate is sourced from PubChem (CID 10745588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).