N-[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanamide

C43H64N4O12S — CID 161062694

IUPACN-[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanamide
SMILESCCCC(CC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)[C@@H](CS(C)(=O)=O)C(C)C)C1CCCCC1)C(=O)C(=O)CCC(=O)NC(C(N)=O)c1cccc2c1OCO2
InChIInChI=1S/C43H64N4O12S/c1-8-13-27(38(51)32(48)18-19-35(50)45-37(40(44)52)29-16-12-17-34-39(29)58-24-57-34)20-33(49)31-21-28(59-43(4,5)6)22-47(31)42(54)36(26-14-10-9-11-15-26)46-41(53)30(25(2)3)23-60(7,55)56/h12,16-17,25-28,30-31,36-37H,8-11,13-15,18-24H2,1-7H3,(H2,44,52)(H,45,50)(H,46,53)/t27?,28-,30+,31+,36+,37?/m1/s1
InChIKeyUDPFUESJZIMJIO-LSZJWFBUSA-N
MW861.07 g/mol
LogP3.52
Rot. Bonds21

About N-[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanamide

N-[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanamide (PubChem CID 161062694) has the molecular formula C43H64N4O12S and a molecular weight of 861.07 g/mol. Its IUPAC name is N-[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanamide.

Molecular Properties

Compound NameN-[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanamide
PubChem CID161062694
Molecular FormulaC43H64N4O12S
Molecular Weight861.07 g/mol
Exact Mass860.42
IUPAC NameN-[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanamide
SMILESCCCC(CC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)[C@@H](CS(C)(=O)=O)C(C)C)C1CCCCC1)C(=O)C(=O)CCC(=O)NC(C(N)=O)c1cccc2c1OCO2
InChIInChI=1S/C43H64N4O12S/c1-8-13-27(38(51)32(48)18-19-35(50)45-37(40(44)52)29-16-12-17-34-39(29)58-24-57-34)20-33(49)31-21-28(59-43(4,5)6)22-47(31)42(54)36(26-14-10-9-11-15-26)46-41(53)30(25(2)3)23-60(7,55)56/h12,16-17,25-28,30-31,36-37H,8-11,13-15,18-24H2,1-7H3,(H2,44,52)(H,45,50)(H,46,53)/t27?,28-,30+,31+,36+,37?/m1/s1
InChIKeyUDPFUESJZIMJIO-LSZJWFBUSA-N
XLogP3.52
TPSA234.64 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.07
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanamide?
The IUPAC name of N-[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanamide (CID 161062694) is N-[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanamide.
What is the SMILES notation for N-[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanamide?
The canonical SMILES for N-[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanamide is CCCC(CC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)[C@@H](CS(C)(=O)=O)C(C)C)C1CCCCC1)C(=O)C(=O)CCC(=O)NC(C(N)=O)c1cccc2c1OCO2.
What is the InChIKey of N-[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanamide?
The InChIKey is UDPFUESJZIMJIO-LSZJWFBUSA-N. The full InChI is InChI=1S/C43H64N4O12S/c1-8-13-27(38(51)32(48)18-19-35(50)45-37(40(44)52)29-16-12-17-34-39(29)58-24-57-34)20-33(49)31-21-28(59-43(4,5)6)22-47(31)42(54)36(26-14-10-9-11-15-26)46-41(53)30(25(2)3)23-60(7,55)56/h12,16-17,25-28,30-31,36-37H,8-11,13-15,18-24H2,1-7H3,(H2,44,52)(H,45,50)(H,46,53)/t27?,28-,30+,31+,36+,37?/m1/s1.
What are the key properties of N-[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanamide?
N-[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanamide has a molecular weight of 861.07 g/mol, XLogP of 3.52, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(1,3-benzodioxol-4-yl)-2-oxoethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3-methyl-2-(methylsulfonylmethyl)butanoyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanamide is sourced from PubChem (CID 161062694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).