(2S,4R)-N-[1-[[2-[[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide

C41H52F2N6O10 — CID 58606085

IUPAC(2S,4R)-N-[1-[[2-[[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
SMILESCCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)c1c(F)cccc1F)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1cccc2c1OCO2
InChIInChI=1S/C41H52F2N6O10/c1-5-11-27(34(51)39(55)45-19-30(50)47-33(36(44)52)24-14-9-17-29-35(24)58-21-57-29)46-37(53)28-18-23(59-41(2,3)4)20-49(28)40(56)32(22-12-7-6-8-13-22)48-38(54)31-25(42)15-10-16-26(31)43/h9-10,14-17,22-23,27-28,32-33H,5-8,11-13,18-21H2,1-4H3,(H2,44,52)(H,45,55)(H,46,53)(H,47,50)(H,48,54)/t23-,27?,28+,32+,33?/m1/s1
InChIKeyYHGCHCGGCCSLLT-OQLOBXCZSA-N
MW826.89 g/mol
LogP2.47
Rot. Bonds16

About (2S,4R)-N-[1-[[2-[[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide

(2S,4R)-N-[1-[[2-[[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide (PubChem CID 58606085) has the molecular formula C41H52F2N6O10 and a molecular weight of 826.89 g/mol. Its IUPAC name is (2S,4R)-N-[1-[[2-[[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[1-[[2-[[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
PubChem CID58606085
Molecular FormulaC41H52F2N6O10
Molecular Weight826.89 g/mol
Exact Mass826.37
IUPAC Name(2S,4R)-N-[1-[[2-[[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
SMILESCCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)c1c(F)cccc1F)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1cccc2c1OCO2
InChIInChI=1S/C41H52F2N6O10/c1-5-11-27(34(51)39(55)45-19-30(50)47-33(36(44)52)24-14-9-17-29-35(24)58-21-57-29)46-37(53)28-18-23(59-41(2,3)4)20-49(28)40(56)32(22-12-7-6-8-13-22)48-38(54)31-25(42)15-10-16-26(31)43/h9-10,14-17,22-23,27-28,32-33H,5-8,11-13,18-21H2,1-4H3,(H2,44,52)(H,45,55)(H,46,53)(H,47,50)(H,48,54)/t23-,27?,28+,32+,33?/m1/s1
InChIKeyYHGCHCGGCCSLLT-OQLOBXCZSA-N
XLogP2.47
TPSA224.56 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500826.89
LogP ≤ 52.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-[1-[[2-[[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[1-[[2-[[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[1-[[2-[[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide (CID 58606085) is (2S,4R)-N-[1-[[2-[[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[1-[[2-[[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[1-[[2-[[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide is CCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)c1c(F)cccc1F)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1cccc2c1OCO2.
What is the InChIKey of (2S,4R)-N-[1-[[2-[[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?
The InChIKey is YHGCHCGGCCSLLT-OQLOBXCZSA-N. The full InChI is InChI=1S/C41H52F2N6O10/c1-5-11-27(34(51)39(55)45-19-30(50)47-33(36(44)52)24-14-9-17-29-35(24)58-21-57-29)46-37(53)28-18-23(59-41(2,3)4)20-49(28)40(56)32(22-12-7-6-8-13-22)48-38(54)31-25(42)15-10-16-26(31)43/h9-10,14-17,22-23,27-28,32-33H,5-8,11-13,18-21H2,1-4H3,(H2,44,52)(H,45,55)(H,46,53)(H,47,50)(H,48,54)/t23-,27?,28+,32+,33?/m1/s1.
What are the key properties of (2S,4R)-N-[1-[[2-[[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?
(2S,4R)-N-[1-[[2-[[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide has a molecular weight of 826.89 g/mol, XLogP of 2.47, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[1-[[2-[[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58606085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).