ditert-butyl (6S)-6-[[(2S)-4-amino-1,4-dioxo-1-phenylmethoxybutan-2-yl]carbamoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-3,5-dicarboxylate

C28H37N5O8 — CID 141307070

About ditert-butyl (6S)-6-[[(2S)-4-amino-1,4-dioxo-1-phenylmethoxybutan-2-yl]carbamoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-3,5-dicarboxylate

ditert-butyl (6S)-6-[[(2S)-4-amino-1,4-dioxo-1-phenylmethoxybutan-2-yl]carbamoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-3,5-dicarboxylate (PubChem CID 141307070) has the molecular formula C28H37N5O8 and a molecular weight of 571.63 g/mol. Its IUPAC name is ditert-butyl (6S)-6-[[(2S)-4-amino-1,4-dioxo-1-phenylmethoxybutan-2-yl]carbamoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl (6S)-6-[[(2S)-4-amino-1,4-dioxo-1-phenylmethoxybutan-2-yl]carbamoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-3,5-dicarboxylate
• PubChem CID: 141307070
• Molecular Formula: C28H37N5O8
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.26
• IUPAC Name: ditert-butyl (6S)-6-[[(2S)-4-amino-1,4-dioxo-1-phenylmethoxybutan-2-yl]carbamoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-3,5-dicarboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2c(ncn2C(=O)OC(C)(C)C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H37N5O8/c1-27(2,3)40-25(37)32-14-21-18(30-16-33(21)26(38)41-28(4,5)6)12-20(32)23(35)31-19(13-22(29)34)24(36)39-15-17-10-8-7-9-11-17/h7-11,16,19-20H,12-15H2,1-6H3,(H2,29,34)(H,31,35)/t19-,20-/m0/s1
• InChIKey: ICKZUCYEPNYFFG-PMACEKPBSA-N
• XLogP: 2.43
• TPSA: 172.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (6S)-6-[[(2S)-4-amino-1,4-dioxo-1-phenylmethoxybutan-2-yl]carbamoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-3,5-dicarboxylate?

The IUPAC name of ditert-butyl (6S)-6-[[(2S)-4-amino-1,4-dioxo-1-phenylmethoxybutan-2-yl]carbamoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-3,5-dicarboxylate (CID 141307070) is ditert-butyl (6S)-6-[[(2S)-4-amino-1,4-dioxo-1-phenylmethoxybutan-2-yl]carbamoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-3,5-dicarboxylate.

What is the SMILES notation for ditert-butyl (6S)-6-[[(2S)-4-amino-1,4-dioxo-1-phenylmethoxybutan-2-yl]carbamoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-3,5-dicarboxylate?

The canonical SMILES for ditert-butyl (6S)-6-[[(2S)-4-amino-1,4-dioxo-1-phenylmethoxybutan-2-yl]carbamoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-3,5-dicarboxylate is CC(C)(C)OC(=O)N1Cc2c(ncn2C(=O)OC(C)(C)C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)OCc1ccccc1.

What is the InChIKey of ditert-butyl (6S)-6-[[(2S)-4-amino-1,4-dioxo-1-phenylmethoxybutan-2-yl]carbamoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-3,5-dicarboxylate?

The InChIKey is ICKZUCYEPNYFFG-PMACEKPBSA-N. The full InChI is InChI=1S/C28H37N5O8/c1-27(2,3)40-25(37)32-14-21-18(30-16-33(21)26(38)41-28(4,5)6)12-20(32)23(35)31-19(13-22(29)34)24(36)39-15-17-10-8-7-9-11-17/h7-11,16,19-20H,12-15H2,1-6H3,(H2,29,34)(H,31,35)/t19-,20-/m0/s1.

What are the key properties of ditert-butyl (6S)-6-[[(2S)-4-amino-1,4-dioxo-1-phenylmethoxybutan-2-yl]carbamoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-3,5-dicarboxylate?

ditert-butyl (6S)-6-[[(2S)-4-amino-1,4-dioxo-1-phenylmethoxybutan-2-yl]carbamoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-3,5-dicarboxylate has a molecular weight of 571.63 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (6S)-6-[[(2S)-4-amino-1,4-dioxo-1-phenylmethoxybutan-2-yl]carbamoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 141307070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).