N-[(3R,4R)-4-(2-amino-2-oxoethoxy)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopentan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide

C23H31BN4O8 — CID 158387996

IUPACN-[(3R,4R)-4-(2-amino-2-oxoethoxy)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopentan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)N[C@@H](C(=O)C[C@H]2Cc3cccc(C)c3OB2O)[C@@H](C)OCC(N)=O)C(=O)C1=O
InChIInChI=1S/C23H31BN4O8/c1-4-27-8-9-28(22(32)21(27)31)23(33)26-19(14(3)35-12-18(25)30)17(29)11-16-10-15-7-5-6-13(2)20(15)36-24(16)34/h5-7,14,16,19,34H,4,8-12H2,1-3H3,(H2,25,30)(H,26,33)/t14-,16-,19-/m1/s1
InChIKeyQPBBPNCCVFAJOS-IDHHARJASA-N
MW502.33 g/mol
LogP-0.60
Rot. Bonds9

About N-[(3R,4R)-4-(2-amino-2-oxoethoxy)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopentan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide

N-[(3R,4R)-4-(2-amino-2-oxoethoxy)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopentan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide (PubChem CID 158387996) has the molecular formula C23H31BN4O8 and a molecular weight of 502.33 g/mol. Its IUPAC name is N-[(3R,4R)-4-(2-amino-2-oxoethoxy)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopentan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-(2-amino-2-oxoethoxy)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopentan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
PubChem CID158387996
Molecular FormulaC23H31BN4O8
Molecular Weight502.33 g/mol
Exact Mass502.22
IUPAC NameN-[(3R,4R)-4-(2-amino-2-oxoethoxy)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopentan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)N[C@@H](C(=O)C[C@H]2Cc3cccc(C)c3OB2O)[C@@H](C)OCC(N)=O)C(=O)C1=O
InChIInChI=1S/C23H31BN4O8/c1-4-27-8-9-28(22(32)21(27)31)23(33)26-19(14(3)35-12-18(25)30)17(29)11-16-10-15-7-5-6-13(2)20(15)36-24(16)34/h5-7,14,16,19,34H,4,8-12H2,1-3H3,(H2,25,30)(H,26,33)/t14-,16-,19-/m1/s1
InChIKeyQPBBPNCCVFAJOS-IDHHARJASA-N
XLogP-0.60
TPSA168.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.33
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(3R,4R)-4-(2-amino-2-oxoethoxy)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopentan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
CID 158211221
4-ethyl-N-[1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5-methylsulfonyl-2-oxopentan-3-yl]-2,3-dioxopiperazine-1-carboxamide
CID 159466583
4-ethyl-N-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide
CID 161451251
4-ethyl-N-[(2S)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutan-2-yl]-2,3-dioxopiperazine-1-sulfinamide
CID 161361717
N-[1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-chloro-7-hydroxy-2-oxoheptan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
CID 160810431
(3R)-3-[(3R)-3-cyclopentyl-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 157130502
(3R)-3-[(3R,4R)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158090234
(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-5-sulfamoylpentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158537903
(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(4-hydroxy-3-methoxy-5-methylphenyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 159085470
N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-thiophen-3-ylpropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
CID 160687460
(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-hydroxy-3-methyl-2-pyridinyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 161222417
(3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 161294977

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-(2-amino-2-oxoethoxy)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopentan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?
The IUPAC name of N-[(3R,4R)-4-(2-amino-2-oxoethoxy)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopentan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide (CID 158387996) is N-[(3R,4R)-4-(2-amino-2-oxoethoxy)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopentan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-(2-amino-2-oxoethoxy)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopentan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-(2-amino-2-oxoethoxy)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopentan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)N[C@@H](C(=O)C[C@H]2Cc3cccc(C)c3OB2O)[C@@H](C)OCC(N)=O)C(=O)C1=O.
What is the InChIKey of N-[(3R,4R)-4-(2-amino-2-oxoethoxy)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopentan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?
The InChIKey is QPBBPNCCVFAJOS-IDHHARJASA-N. The full InChI is InChI=1S/C23H31BN4O8/c1-4-27-8-9-28(22(32)21(27)31)23(33)26-19(14(3)35-12-18(25)30)17(29)11-16-10-15-7-5-6-13(2)20(15)36-24(16)34/h5-7,14,16,19,34H,4,8-12H2,1-3H3,(H2,25,30)(H,26,33)/t14-,16-,19-/m1/s1.
What are the key properties of N-[(3R,4R)-4-(2-amino-2-oxoethoxy)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopentan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?
N-[(3R,4R)-4-(2-amino-2-oxoethoxy)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopentan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 502.33 g/mol, XLogP of -0.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-(2-amino-2-oxoethoxy)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopentan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 158387996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).