N-[(2S)-1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-methyl-4-propan-2-yloxybenzamide

C30H34BrN5O3 — CID 70959596

About N-[(2S)-1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-methyl-4-propan-2-yloxybenzamide

N-[(2S)-1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-methyl-4-propan-2-yloxybenzamide (PubChem CID 70959596) has the molecular formula C30H34BrN5O3 and a molecular weight of 592.54 g/mol. Its IUPAC name is N-[(2S)-1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-methyl-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-methyl-4-propan-2-yloxybenzamide
• PubChem CID: 70959596
• Molecular Formula: C30H34BrN5O3
• Molecular Weight: 592.54 g/mol
• Exact Mass: 591.18
• IUPAC Name: N-[(2S)-1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-methyl-4-propan-2-yloxybenzamide
• SMILES: Cc1cc(C(=O)N[C@H](CNC(=O)CCN)Cc2ccc(-c3cn4cccc(Br)c4n3)cc2)ccc1OC(C)C
• InChI: InChI=1S/C30H34BrN5O3/c1-19(2)39-27-11-10-23(15-20(27)3)30(38)34-24(17-33-28(37)12-13-32)16-21-6-8-22(9-7-21)26-18-36-14-4-5-25(31)29(36)35-26/h4-11,14-15,18-19,24H,12-13,16-17,32H2,1-3H3,(H,33,37)(H,34,38)/t24-/m0/s1
• InChIKey: WJPPRPVXLWQDCX-DEOSSOPVSA-N
• XLogP: 4.67
• TPSA: 110.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.54
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-methyl-4-propan-2-yloxybenzamide?

The IUPAC name of N-[(2S)-1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-methyl-4-propan-2-yloxybenzamide (CID 70959596) is N-[(2S)-1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-methyl-4-propan-2-yloxybenzamide.

What is the SMILES notation for N-[(2S)-1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-methyl-4-propan-2-yloxybenzamide?

The canonical SMILES for N-[(2S)-1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-methyl-4-propan-2-yloxybenzamide is Cc1cc(C(=O)N[C@H](CNC(=O)CCN)Cc2ccc(-c3cn4cccc(Br)c4n3)cc2)ccc1OC(C)C.

What is the InChIKey of N-[(2S)-1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-methyl-4-propan-2-yloxybenzamide?

The InChIKey is WJPPRPVXLWQDCX-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H34BrN5O3/c1-19(2)39-27-11-10-23(15-20(27)3)30(38)34-24(17-33-28(37)12-13-32)16-21-6-8-22(9-7-21)26-18-36-14-4-5-25(31)29(36)35-26/h4-11,14-15,18-19,24H,12-13,16-17,32H2,1-3H3,(H,33,37)(H,34,38)/t24-/m0/s1.

What are the key properties of N-[(2S)-1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-methyl-4-propan-2-yloxybenzamide?

N-[(2S)-1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-methyl-4-propan-2-yloxybenzamide has a molecular weight of 592.54 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(3-aminopropanoylamino)-3-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-methyl-4-propan-2-yloxybenzamide is sourced from PubChem (CID 70959596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).