[(1R)-1-[[(4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]butyl]boronic acid

C31H47BN4O8 — CID 143519964

IUPAC[(1R)-1-[[(4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]butyl]boronic acid
SMILESCCC[C@H](NC(=O)C1C[C@@H](OC(=O)N2Cc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)B(O)O
InChIInChI=1S/C31H47BN4O8/c1-5-11-25(32(41)42)33-27(37)24-16-23(43-30(40)35-17-21-14-9-10-15-22(21)18-35)19-36(24)28(38)26(20-12-7-6-8-13-20)34-29(39)44-31(2,3)4/h9-10,14-15,20,23-26,41-42H,5-8,11-13,16-19H2,1-4H3,(H,33,37)(H,34,39)/t23-,24?,25+,26+/m1/s1
InChIKeyIDHPYZQKQKCGCS-WLXDULSJSA-N
MW614.55 g/mol
LogP2.88
Rot. Bonds9

About [(1R)-1-[[(4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]butyl]boronic acid

[(1R)-1-[[(4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]butyl]boronic acid (PubChem CID 143519964) has the molecular formula C31H47BN4O8 and a molecular weight of 614.55 g/mol. Its IUPAC name is [(1R)-1-[[(4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]butyl]boronic acid
PubChem CID143519964
Molecular FormulaC31H47BN4O8
Molecular Weight614.55 g/mol
Exact Mass614.35
IUPAC Name[(1R)-1-[[(4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]butyl]boronic acid
SMILESCCC[C@H](NC(=O)C1C[C@@H](OC(=O)N2Cc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)B(O)O
InChIInChI=1S/C31H47BN4O8/c1-5-11-25(32(41)42)33-27(37)24-16-23(43-30(40)35-17-21-14-9-10-15-22(21)18-35)19-36(24)28(38)26(20-12-7-6-8-13-20)34-29(39)44-31(2,3)4/h9-10,14-15,20,23-26,41-42H,5-8,11-13,16-19H2,1-4H3,(H,33,37)(H,34,39)/t23-,24?,25+,26+/m1/s1
InChIKeyIDHPYZQKQKCGCS-WLXDULSJSA-N
XLogP2.88
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.55
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[(4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]butyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]propyl]boronic acid
CID 24862874
[(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]butyl]boronic acid
CID 24862947
1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 70938584
2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
CID 15957514
[(3R,5S)-5-[[(1R)-2-cyclobutyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate
CID 70312126
[(3S,5R)-5-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-1-oxonon-8-en-2-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 89192653
[(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-piperidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 25005549
[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[(2-hydroxyoxaborepan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 25255303
[(3R,5S)-5-carbamoyl-1-[(2S)-9-[(1R,2S)-2-(methylcarbamoylcarbamoyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate
CID 143402675
[(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 25005548
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[(3S)-1-[[2-[[(1R)-3-(methylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143315436
tert-butyl N-[(1S)-2-[(4R)-2-[[4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58909053

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-1-[[(4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]butyl]boronic acid (CID 143519964) is [(1R)-1-[[(4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]butyl]boronic acid is CCC[C@H](NC(=O)C1C[C@@H](OC(=O)N2Cc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)B(O)O.
What is the InChIKey of [(1R)-1-[[(4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]butyl]boronic acid?
The InChIKey is IDHPYZQKQKCGCS-WLXDULSJSA-N. The full InChI is InChI=1S/C31H47BN4O8/c1-5-11-25(32(41)42)33-27(37)24-16-23(43-30(40)35-17-21-14-9-10-15-22(21)18-35)19-36(24)28(38)26(20-12-7-6-8-13-20)34-29(39)44-31(2,3)4/h9-10,14-15,20,23-26,41-42H,5-8,11-13,16-19H2,1-4H3,(H,33,37)(H,34,39)/t23-,24?,25+,26+/m1/s1.
What are the key properties of [(1R)-1-[[(4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]butyl]boronic acid?
[(1R)-1-[[(4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]butyl]boronic acid has a molecular weight of 614.55 g/mol, XLogP of 2.88, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]butyl]boronic acid is sourced from PubChem (CID 143519964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).