N-[2-amino-1-(2,3-dimethoxyphenyl)-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

C44H68N4O12S — CID 159457897

IUPACN-[2-amino-1-(2,3-dimethoxyphenyl)-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)c1cccc(OC)c1OC
InChIInChI=1S/C44H68N4O12S/c1-10-15-28(39(52)33(49)20-21-36(51)46-38(41(45)53)30-18-14-19-35(58-7)40(30)59-8)22-34(50)32-23-29(60-44(4,5)6)24-48(32)43(55)37(27-16-12-11-13-17-27)47-42(54)31(26(2)3)25-61(9,56)57/h14,18-19,26-29,31-32,37-38H,10-13,15-17,20-25H2,1-9H3,(H2,45,53)(H,46,51)(H,47,54)/t28?,29-,31+,32+,37+,38?/m1/s1
InChIKeyLUFGCHPFAXDWQZ-OJIRQKRMSA-N
MW877.11 g/mol
LogP3.81
Rot. Bonds23

About N-[2-amino-1-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-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 159457897) has the molecular formula C44H68N4O12S and a molecular weight of 877.11 g/mol. Its IUPAC name is N-[2-amino-1-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-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 CID159457897
Molecular FormulaC44H68N4O12S
Molecular Weight877.11 g/mol
Exact Mass876.46
IUPAC NameN-[2-amino-1-(2,3-dimethoxyphenyl)-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)c1cccc(OC)c1OC
InChIInChI=1S/C44H68N4O12S/c1-10-15-28(39(52)33(49)20-21-36(51)46-38(41(45)53)30-18-14-19-35(58-7)40(30)59-8)22-34(50)32-23-29(60-44(4,5)6)24-48(32)43(55)37(27-16-12-11-13-17-27)47-42(54)31(26(2)3)25-61(9,56)57/h14,18-19,26-29,31-32,37-38H,10-13,15-17,20-25H2,1-9H3,(H2,45,53)(H,46,51)(H,47,54)/t28?,29-,31+,32+,37+,38?/m1/s1
InChIKeyLUFGCHPFAXDWQZ-OJIRQKRMSA-N
XLogP3.81
TPSA234.64 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.11
LogP ≤ 53.81
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-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-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 159457897) is N-[2-amino-1-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-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)c1cccc(OC)c1OC.
What is the InChIKey of N-[2-amino-1-(2,3-dimethoxyphenyl)-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 LUFGCHPFAXDWQZ-OJIRQKRMSA-N. The full InChI is InChI=1S/C44H68N4O12S/c1-10-15-28(39(52)33(49)20-21-36(51)46-38(41(45)53)30-18-14-19-35(58-7)40(30)59-8)22-34(50)32-23-29(60-44(4,5)6)24-48(32)43(55)37(27-16-12-11-13-17-27)47-42(54)31(26(2)3)25-61(9,56)57/h14,18-19,26-29,31-32,37-38H,10-13,15-17,20-25H2,1-9H3,(H2,45,53)(H,46,51)(H,47,54)/t28?,29-,31+,32+,37+,38?/m1/s1.
What are the key properties of N-[2-amino-1-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-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 877.11 g/mol, XLogP of 3.81, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(2,3-dimethoxyphenyl)-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 159457897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).