methyl N-[(2S)-1-[(2S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C28H42F2N4O6 — CID 168976232

About methyl N-[(2S)-1-[(2S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 168976232) has the molecular formula C28H42F2N4O6 and a molecular weight of 568.66 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 168976232
• Molecular Formula: C28H42F2N4O6
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.31
• IUPAC Name: methyl N-[(2S)-1-[(2S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC(C23CC(C2)C3)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
• InChI: InChI=1S/C28H42F2N4O6/c1-26(2,3)21(33-25(39)40-5)24(38)34-14-16(28-11-15(12-28)13-28)10-19(34)22(36)32-18(8-9-27(4,29)30)20(35)23(37)31-17-6-7-17/h15-19,21H,6-14H2,1-5H3,(H,31,37)(H,32,36)(H,33,39)/t15?,16?,18-,19-,21+,28?/m0/s1
• InChIKey: NZGMYTGEHNHTFA-ZOEUUFFVSA-N
• XLogP: 2.54
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 168976232) is methyl N-[(2S)-1-[(2S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC(C23CC(C2)C3)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NZGMYTGEHNHTFA-ZOEUUFFVSA-N. The full InChI is InChI=1S/C28H42F2N4O6/c1-26(2,3)21(33-25(39)40-5)24(38)34-14-16(28-11-15(12-28)13-28)10-19(34)22(36)32-18(8-9-27(4,29)30)20(35)23(37)31-17-6-7-17/h15-19,21H,6-14H2,1-5H3,(H,31,37)(H,32,36)(H,33,39)/t15?,16?,18-,19-,21+,28?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 568.66 g/mol, XLogP of 2.54, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 168976232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).