2-amino-2-methyl-N-[(7R)-9-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]propanamide

C29H34N6O3 — CID 22870059

About 2-amino-2-methyl-N-[(7R)-9-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]propanamide

2-amino-2-methyl-N-[(7R)-9-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]propanamide (PubChem CID 22870059) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[(7R)-9-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]propanamide.

Molecular Properties

• Compound Name: 2-amino-2-methyl-N-[(7R)-9-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]propanamide
• PubChem CID: 22870059
• Molecular Formula: C29H34N6O3
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.27
• IUPAC Name: 2-amino-2-methyl-N-[(7R)-9-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]propanamide
• SMILES: CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)N)CCc3cccnc32)cc1
• InChI: InChI=1S/C29H34N6O3/c1-29(2,30)27(37)34-24-15-14-21-8-6-16-32-25(21)35(26(24)36)18-19-10-12-20(13-11-19)23-9-5-4-7-22(23)17-33-28(38)31-3/h4-13,16,24H,14-15,17-18,30H2,1-3H3,(H,34,37)(H2,31,33,38)/t24-/m1/s1
• InChIKey: QRQMHAKDJCVTIR-XMMPIXPASA-N
• XLogP: 2.88
• TPSA: 129.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-N-[(7R)-9-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]propanamide?

The IUPAC name of 2-amino-2-methyl-N-[(7R)-9-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]propanamide (CID 22870059) is 2-amino-2-methyl-N-[(7R)-9-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]propanamide.

What is the SMILES notation for 2-amino-2-methyl-N-[(7R)-9-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]propanamide?

The canonical SMILES for 2-amino-2-methyl-N-[(7R)-9-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]propanamide is CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)N)CCc3cccnc32)cc1.

What is the InChIKey of 2-amino-2-methyl-N-[(7R)-9-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]propanamide?

The InChIKey is QRQMHAKDJCVTIR-XMMPIXPASA-N. The full InChI is InChI=1S/C29H34N6O3/c1-29(2,30)27(37)34-24-15-14-21-8-6-16-32-25(21)35(26(24)36)18-19-10-12-20(13-11-19)23-9-5-4-7-22(23)17-33-28(38)31-3/h4-13,16,24H,14-15,17-18,30H2,1-3H3,(H,34,37)(H2,31,33,38)/t24-/m1/s1.

What are the key properties of 2-amino-2-methyl-N-[(7R)-9-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]propanamide?

2-amino-2-methyl-N-[(7R)-9-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]propanamide has a molecular weight of 514.63 g/mol, XLogP of 2.88, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-methyl-N-[(7R)-9-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]propanamide is sourced from PubChem (CID 22870059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).