N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C28H47F2N5O5 — CID 142268218

IUPACN-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)C1CCN(C(=O)[C@@H](NC(=O)NC2(C)CCCCC2)C(C)(C)C)C1C(=O)NC(CC(C)(F)F)C(=O)C(N)=O
InChIInChI=1S/C28H47F2N5O5/c1-16(2)17-11-14-35(19(17)23(38)32-18(15-28(7,29)30)20(36)22(31)37)24(39)21(26(3,4)5)33-25(40)34-27(6)12-9-8-10-13-27/h16-19,21H,8-15H2,1-7H3,(H2,31,37)(H,32,38)(H2,33,34,40)/t17?,18?,19?,21-/m1/s1
InChIKeySAPLXRJUEWROMF-KTNISTPSSA-N
MW571.71 g/mol
LogP2.88
Rot. Bonds10

About N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 142268218) has the molecular formula C28H47F2N5O5 and a molecular weight of 571.71 g/mol. Its IUPAC name is N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID142268218
Molecular FormulaC28H47F2N5O5
Molecular Weight571.71 g/mol
Exact Mass571.35
IUPAC NameN-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)C1CCN(C(=O)[C@@H](NC(=O)NC2(C)CCCCC2)C(C)(C)C)C1C(=O)NC(CC(C)(F)F)C(=O)C(N)=O
InChIInChI=1S/C28H47F2N5O5/c1-16(2)17-11-14-35(19(17)23(38)32-18(15-28(7,29)30)20(36)22(31)37)24(39)21(26(3,4)5)33-25(40)34-27(6)12-9-8-10-13-27/h16-19,21H,8-15H2,1-7H3,(H2,31,37)(H,32,38)(H2,33,34,40)/t17?,18?,19?,21-/m1/s1
InChIKeySAPLXRJUEWROMF-KTNISTPSSA-N
XLogP2.88
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.71
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 142268218) is N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)C1CCN(C(=O)[C@@H](NC(=O)NC2(C)CCCCC2)C(C)(C)C)C1C(=O)NC(CC(C)(F)F)C(=O)C(N)=O.
What is the InChIKey of N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is SAPLXRJUEWROMF-KTNISTPSSA-N. The full InChI is InChI=1S/C28H47F2N5O5/c1-16(2)17-11-14-35(19(17)23(38)32-18(15-28(7,29)30)20(36)22(31)37)24(39)21(26(3,4)5)33-25(40)34-27(6)12-9-8-10-13-27/h16-19,21H,8-15H2,1-7H3,(H2,31,37)(H,32,38)(H2,33,34,40)/t17?,18?,19?,21-/m1/s1.
What are the key properties of N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?
N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 571.71 g/mol, XLogP of 2.88, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 142268218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).