(2S)-2-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]-4-methylpentanamide

C30H35F4N5O5 — CID 118958262

About (2S)-2-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]-4-methylpentanamide

(2S)-2-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]-4-methylpentanamide (PubChem CID 118958262) has the molecular formula C30H35F4N5O5 and a molecular weight of 621.63 g/mol. Its IUPAC name is (2S)-2-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]-4-methylpentanamide
• PubChem CID: 118958262
• Molecular Formula: C30H35F4N5O5
• Molecular Weight: 621.63 g/mol
• Exact Mass: 621.26
• IUPAC Name: (2S)-2-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)Nc1ccc2c(c1)CC[C@@]21OC2OC1N2CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(F)(F)F)C(N)=O
• InChI: InChI=1S/C30H35F4N5O5/c1-16(2)12-23(25(35)41)37-27(42)36-21-8-9-22-19(13-21)10-11-29(22)26-39(28(43-26)44-29)15-24(40)38(17(3)30(32,33)34)14-18-4-6-20(31)7-5-18/h4-9,13,16-17,23,26,28H,10-12,14-15H2,1-3H3,(H2,35,41)(H2,36,37,42)/t17-,23-,26?,28?,29+/m0/s1
• InChIKey: ZWNADJUQWLGYKT-JHBBMDOZSA-N
• XLogP: 3.94
• TPSA: 126.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.63
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]-4-methylpentanamide (CID 118958262) is (2S)-2-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)Nc1ccc2c(c1)CC[C@@]21OC2OC1N2CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(F)(F)F)C(N)=O.

What is the InChIKey of (2S)-2-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]-4-methylpentanamide?

The InChIKey is ZWNADJUQWLGYKT-JHBBMDOZSA-N. The full InChI is InChI=1S/C30H35F4N5O5/c1-16(2)12-23(25(35)41)37-27(42)36-21-8-9-22-19(13-21)10-11-29(22)26-39(28(43-26)44-29)15-24(40)38(17(3)30(32,33)34)14-18-4-6-20(31)7-5-18/h4-9,13,16-17,23,26,28H,10-12,14-15H2,1-3H3,(H2,35,41)(H2,36,37,42)/t17-,23-,26?,28?,29+/m0/s1.

What are the key properties of (2S)-2-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]-4-methylpentanamide?

(2S)-2-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]-4-methylpentanamide has a molecular weight of 621.63 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]-4-methylpentanamide is sourced from PubChem (CID 118958262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).