N-[(2R,3S,6R)-6-[(5R)-5-[2-(dimethylamino)-2-oxoethyl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-1-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide

C30H38BN3O9 — CID 160826601

IUPACN-[(2R,3S,6R)-6-[(5R)-5-[2-(dimethylamino)-2-oxoethyl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-1-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide
SMILESCC(C)CC(CC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)[B-]12OC(=O)[C@@](CC(=O)N(C)C)(CC(=O)[OH+]1)O2
InChIInChI=1S/C30H38BN3O9/c1-18(2)14-21(31-41-26(38)17-30(43-31,29(40)42-31)16-25(37)34(4)5)15-24(36)27(19(3)35)33-28(39)23-13-9-12-22(32-23)20-10-7-6-8-11-20/h6-13,18-19,21,27,35,41H,14-17H2,1-5H3,(H,33,39)/t19-,21?,27+,30-,31?/m1/s1
InChIKeySGGJCRCFQLIOEC-UHXRYJTESA-N
MW595.46 g/mol
LogP1.79
Rot. Bonds12

About N-[(2R,3S,6R)-6-[(5R)-5-[2-(dimethylamino)-2-oxoethyl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-1-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide

N-[(2R,3S,6R)-6-[(5R)-5-[2-(dimethylamino)-2-oxoethyl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-1-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide (PubChem CID 160826601) has the molecular formula C30H38BN3O9 and a molecular weight of 595.46 g/mol. Its IUPAC name is N-[(2R,3S,6R)-6-[(5R)-5-[2-(dimethylamino)-2-oxoethyl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-1-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S,6R)-6-[(5R)-5-[2-(dimethylamino)-2-oxoethyl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-1-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide
PubChem CID160826601
Molecular FormulaC30H38BN3O9
Molecular Weight595.46 g/mol
Exact Mass595.27
IUPAC NameN-[(2R,3S,6R)-6-[(5R)-5-[2-(dimethylamino)-2-oxoethyl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-1-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide
SMILESCC(C)CC(CC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)[B-]12OC(=O)[C@@](CC(=O)N(C)C)(CC(=O)[OH+]1)O2
InChIInChI=1S/C30H38BN3O9/c1-18(2)14-21(31-41-26(38)17-30(43-31,29(40)42-31)16-25(37)34(4)5)15-24(36)27(19(3)35)33-28(39)23-13-9-12-22(32-23)20-10-7-6-8-11-20/h6-13,18-19,21,27,35,41H,14-17H2,1-5H3,(H,33,39)/t19-,21?,27+,30-,31?/m1/s1
InChIKeySGGJCRCFQLIOEC-UHXRYJTESA-N
XLogP1.79
TPSA165.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(2R,3S,6R)-6-[(5R)-5-[2-(dimethylamino)-2-oxoethyl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-1-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide with MolForge

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Related Compounds

(4S)-4-({[4-(3-Hydroxypropyl)-6-phenylpyridin-2-yl]carbonyl}-amino)-5-oxo-5-{4-[(pentyloxy)carbonyl]piperazin-1-yl}pentanoic Acid
CID 45140556
4-(4-(3-Hydroxypyrrolidin-1-yl)-6-phenylpicolinamido)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)pentanoic acid
CID 46232933
(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[6-(dipropylcarbamoyl)pyridine-2-carbonyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoic acid
CID 118728021
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 24829779
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 24830119
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxy-3-methylbutyl)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 24830277
ethyl 4-[(2S)-2-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 24830915
ethyl 4-[(2S)-2-[[4-(3-hydroxypropyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 24831235
4-(carboxymethyl)-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
CID 44554564
4-ethyl-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
CID 58022430
[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]-methylborinic acid
CID 58080059
[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]boronic acid
CID 58100840

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6R)-6-[(5R)-5-[2-(dimethylamino)-2-oxoethyl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-1-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide?
The IUPAC name of N-[(2R,3S,6R)-6-[(5R)-5-[2-(dimethylamino)-2-oxoethyl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-1-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide (CID 160826601) is N-[(2R,3S,6R)-6-[(5R)-5-[2-(dimethylamino)-2-oxoethyl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-1-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide.
What is the SMILES notation for N-[(2R,3S,6R)-6-[(5R)-5-[2-(dimethylamino)-2-oxoethyl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-1-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide?
The canonical SMILES for N-[(2R,3S,6R)-6-[(5R)-5-[2-(dimethylamino)-2-oxoethyl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-1-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide is CC(C)CC(CC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)[B-]12OC(=O)[C@@](CC(=O)N(C)C)(CC(=O)[OH+]1)O2.
What is the InChIKey of N-[(2R,3S,6R)-6-[(5R)-5-[2-(dimethylamino)-2-oxoethyl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-1-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide?
The InChIKey is SGGJCRCFQLIOEC-UHXRYJTESA-N. The full InChI is InChI=1S/C30H38BN3O9/c1-18(2)14-21(31-41-26(38)17-30(43-31,29(40)42-31)16-25(37)34(4)5)15-24(36)27(19(3)35)33-28(39)23-13-9-12-22(32-23)20-10-7-6-8-11-20/h6-13,18-19,21,27,35,41H,14-17H2,1-5H3,(H,33,39)/t19-,21?,27+,30-,31?/m1/s1.
What are the key properties of N-[(2R,3S,6R)-6-[(5R)-5-[2-(dimethylamino)-2-oxoethyl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-1-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide?
N-[(2R,3S,6R)-6-[(5R)-5-[2-(dimethylamino)-2-oxoethyl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-1-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide has a molecular weight of 595.46 g/mol, XLogP of 1.79, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,6R)-6-[(5R)-5-[2-(dimethylamino)-2-oxoethyl]-3,6-dioxo-7,8-dioxa-2-oxonia-1-boranuidabicyclo[3.2.1]octan-1-yl]-2-hydroxy-8-methyl-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide is sourced from PubChem (CID 160826601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).