(2'S)-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide

C28H29F2N5O5 — CID 171733073

About (2'S)-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide

(2'S)-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide (PubChem CID 171733073) has the molecular formula C28H29F2N5O5 and a molecular weight of 553.57 g/mol. Its IUPAC name is (2'S)-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'S)-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 171733073
• Molecular Formula: C28H29F2N5O5
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.21
• IUPAC Name: (2'S)-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide
• SMILES: CC(C)C[C@@H](C(=O)N1CC2(C[C@H]1C(N)=O)Oc1ccccc1NC2=O)N(C)C(=O)c1cc2c(F)cc(F)cc2[nH]1
• InChI: InChI=1S/C28H29F2N5O5/c1-14(2)8-21(34(3)25(37)20-11-16-17(30)9-15(29)10-19(16)32-20)26(38)35-13-28(12-22(35)24(31)36)27(39)33-18-6-4-5-7-23(18)40-28/h4-7,9-11,14,21-22,32H,8,12-13H2,1-3H3,(H2,31,36)(H,33,39)/t21-,22-,28?/m0/s1
• InChIKey: QIJSDSCVHNPZTB-OHCBOFHFSA-N
• XLogP: 2.79
• TPSA: 137.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2'S)-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'S)-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide (CID 171733073) is (2'S)-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for (2'S)-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for (2'S)-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide is CC(C)C[C@@H](C(=O)N1CC2(C[C@H]1C(N)=O)Oc1ccccc1NC2=O)N(C)C(=O)c1cc2c(F)cc(F)cc2[nH]1.

What is the InChIKey of (2'S)-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is QIJSDSCVHNPZTB-OHCBOFHFSA-N. The full InChI is InChI=1S/C28H29F2N5O5/c1-14(2)8-21(34(3)25(37)20-11-16-17(30)9-15(29)10-19(16)32-20)26(38)35-13-28(12-22(35)24(31)36)27(39)33-18-6-4-5-7-23(18)40-28/h4-7,9-11,14,21-22,32H,8,12-13H2,1-3H3,(H2,31,36)(H,33,39)/t21-,22-,28?/m0/s1.

What are the key properties of (2'S)-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide?

(2'S)-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 553.57 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S)-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 171733073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).