[(1R)-1-[[(2S,5S)-2-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carbonyl]amino]-3-methylbutyl]boronic acid

C31H55BN4O6 — CID 175639562

IUPAC[(1R)-1-[[(2S,5S)-2-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carbonyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCCCCCCCCC(=O)N[C@@H](CC(=O)N2CCC[C@@H]2C2CCCC2)C(=O)N1)B(O)O
InChIInChI=1S/C31H55BN4O6/c1-22(2)20-27(32(41)42)35-30(39)24-16-9-7-5-3-4-6-8-10-18-28(37)33-25(31(40)34-24)21-29(38)36-19-13-17-26(36)23-14-11-12-15-23/h22-27,41-42H,3-21H2,1-2H3,(H,33,37)(H,34,40)(H,35,39)/t24-,25-,26+,27-/m0/s1
InChIKeyMZZFJWAFRWPCRM-NFGXINMFSA-N
MW590.62 g/mol
LogP2.98
Rot. Bonds8

About [(1R)-1-[[(2S,5S)-2-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carbonyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S,5S)-2-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carbonyl]amino]-3-methylbutyl]boronic acid (PubChem CID 175639562) has the molecular formula C31H55BN4O6 and a molecular weight of 590.62 g/mol. Its IUPAC name is [(1R)-1-[[(2S,5S)-2-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carbonyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S,5S)-2-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carbonyl]amino]-3-methylbutyl]boronic acid
PubChem CID175639562
Molecular FormulaC31H55BN4O6
Molecular Weight590.62 g/mol
Exact Mass590.42
IUPAC Name[(1R)-1-[[(2S,5S)-2-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carbonyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCCCCCCCCC(=O)N[C@@H](CC(=O)N2CCC[C@@H]2C2CCCC2)C(=O)N1)B(O)O
InChIInChI=1S/C31H55BN4O6/c1-22(2)20-27(32(41)42)35-30(39)24-16-9-7-5-3-4-6-8-10-18-28(37)33-25(31(40)34-24)21-29(38)36-19-13-17-26(36)23-14-11-12-15-23/h22-27,41-42H,3-21H2,1-2H3,(H,33,37)(H,34,40)(H,35,39)/t24-,25-,26+,27-/m0/s1
InChIKeyMZZFJWAFRWPCRM-NFGXINMFSA-N
XLogP2.98
TPSA148.07 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.62
LogP ≤ 52.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[(2S,5S)-2-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carbonyl]amino]-3-methylbutyl]boronic acid with MolForge

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Related Compounds

trans-(2S,5S)-2-[2-[(2S)-2-ethylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carboxylic acid
CID 138550520
trans-tert-butyl (2S,5S)-3,16-dioxo-2-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-5-carboxylate
CID 138550554
(4E,7S,10S)-N-cyclopentyl-10-[2-(2-cyclopropylpyrrolidin-1-yl)-2-oxoethyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),4,15(19),16-tetraene-7-carboxamide
CID 138550219
trans-(3S,16S)-16-[3-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]oxiran-2-yl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-2,5-dione
CID 138550100
(2S)-N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-methyl-1-oxohexan-2-yl]-6-oxopiperidine-2-carboxamide
CID 10384280
(2S)-N-[(2S)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 13312525
3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
CID 66138921
1-(2-cyclohexylpyrrolidin-1-yl)-3-(ethylamino)butan-1-one
CID 62837080
1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 60946958
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)ethanone
CID 60946954
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-aminobutan-1-one
CID 60837184
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S,5S)-2-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carbonyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S,5S)-2-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carbonyl]amino]-3-methylbutyl]boronic acid (CID 175639562) is [(1R)-1-[[(2S,5S)-2-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carbonyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S,5S)-2-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carbonyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S,5S)-2-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carbonyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCCCCCCCCC(=O)N[C@@H](CC(=O)N2CCC[C@@H]2C2CCCC2)C(=O)N1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S,5S)-2-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carbonyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is MZZFJWAFRWPCRM-NFGXINMFSA-N. The full InChI is InChI=1S/C31H55BN4O6/c1-22(2)20-27(32(41)42)35-30(39)24-16-9-7-5-3-4-6-8-10-18-28(37)33-25(31(40)34-24)21-29(38)36-19-13-17-26(36)23-14-11-12-15-23/h22-27,41-42H,3-21H2,1-2H3,(H,33,37)(H,34,40)(H,35,39)/t24-,25-,26+,27-/m0/s1.
What are the key properties of [(1R)-1-[[(2S,5S)-2-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carbonyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S,5S)-2-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carbonyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 590.62 g/mol, XLogP of 2.98, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S,5S)-2-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carbonyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 175639562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).