ditert-butyl 4-[[7-amino-7-oxo-4-(3-oxopropyl)-4-(prop-2-enoylamino)heptanoyl]amino]-4-(3-oxopropyl)heptanedioate

C31H51N3O9 — CID 87152768

About ditert-butyl 4-[[7-amino-7-oxo-4-(3-oxopropyl)-4-(prop-2-enoylamino)heptanoyl]amino]-4-(3-oxopropyl)heptanedioate

ditert-butyl 4-[[7-amino-7-oxo-4-(3-oxopropyl)-4-(prop-2-enoylamino)heptanoyl]amino]-4-(3-oxopropyl)heptanedioate (PubChem CID 87152768) has the molecular formula C31H51N3O9 and a molecular weight of 609.76 g/mol. Its IUPAC name is ditert-butyl 4-[[7-amino-7-oxo-4-(3-oxopropyl)-4-(prop-2-enoylamino)heptanoyl]amino]-4-(3-oxopropyl)heptanedioate.

Molecular Properties

• Compound Name: ditert-butyl 4-[[7-amino-7-oxo-4-(3-oxopropyl)-4-(prop-2-enoylamino)heptanoyl]amino]-4-(3-oxopropyl)heptanedioate
• PubChem CID: 87152768
• Molecular Formula: C31H51N3O9
• Molecular Weight: 609.76 g/mol
• Exact Mass: 609.36
• IUPAC Name: ditert-butyl 4-[[7-amino-7-oxo-4-(3-oxopropyl)-4-(prop-2-enoylamino)heptanoyl]amino]-4-(3-oxopropyl)heptanedioate
• SMILES: C=CC(=O)NC(CCC=O)(CCC(N)=O)CCC(=O)NC(CCC=O)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H51N3O9/c1-8-24(38)33-30(15-9-21-35,17-11-23(32)37)18-12-25(39)34-31(16-10-22-36,19-13-26(40)42-28(2,3)4)20-14-27(41)43-29(5,6)7/h8,21-22H,1,9-20H2,2-7H3,(H2,32,37)(H,33,38)(H,34,39)
• InChIKey: MTEKHQCBXSEBCZ-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 188.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.76
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[[7-amino-7-oxo-4-(3-oxopropyl)-4-(prop-2-enoylamino)heptanoyl]amino]-4-(3-oxopropyl)heptanedioate?

The IUPAC name of ditert-butyl 4-[[7-amino-7-oxo-4-(3-oxopropyl)-4-(prop-2-enoylamino)heptanoyl]amino]-4-(3-oxopropyl)heptanedioate (CID 87152768) is ditert-butyl 4-[[7-amino-7-oxo-4-(3-oxopropyl)-4-(prop-2-enoylamino)heptanoyl]amino]-4-(3-oxopropyl)heptanedioate.

What is the SMILES notation for ditert-butyl 4-[[7-amino-7-oxo-4-(3-oxopropyl)-4-(prop-2-enoylamino)heptanoyl]amino]-4-(3-oxopropyl)heptanedioate?

The canonical SMILES for ditert-butyl 4-[[7-amino-7-oxo-4-(3-oxopropyl)-4-(prop-2-enoylamino)heptanoyl]amino]-4-(3-oxopropyl)heptanedioate is C=CC(=O)NC(CCC=O)(CCC(N)=O)CCC(=O)NC(CCC=O)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 4-[[7-amino-7-oxo-4-(3-oxopropyl)-4-(prop-2-enoylamino)heptanoyl]amino]-4-(3-oxopropyl)heptanedioate?

The InChIKey is MTEKHQCBXSEBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N3O9/c1-8-24(38)33-30(15-9-21-35,17-11-23(32)37)18-12-25(39)34-31(16-10-22-36,19-13-26(40)42-28(2,3)4)20-14-27(41)43-29(5,6)7/h8,21-22H,1,9-20H2,2-7H3,(H2,32,37)(H,33,38)(H,34,39).

What are the key properties of ditert-butyl 4-[[7-amino-7-oxo-4-(3-oxopropyl)-4-(prop-2-enoylamino)heptanoyl]amino]-4-(3-oxopropyl)heptanedioate?

ditert-butyl 4-[[7-amino-7-oxo-4-(3-oxopropyl)-4-(prop-2-enoylamino)heptanoyl]amino]-4-(3-oxopropyl)heptanedioate has a molecular weight of 609.76 g/mol, XLogP of 3.13, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 4-[[7-amino-7-oxo-4-(3-oxopropyl)-4-(prop-2-enoylamino)heptanoyl]amino]-4-(3-oxopropyl)heptanedioate is sourced from PubChem (CID 87152768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).