[(1R)-3-methyl-1-[[(2S)-2-[[(2S)-1-[2-(naphthalene-1-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanethioyl]amino]butyl]boronic acid

C32H39BN4O5S — CID 88908651

IUPAC[(1R)-3-methyl-1-[[(2S)-2-[[(2S)-1-[2-(naphthalene-1-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanethioyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=S)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2ccccc12)B(O)O
InChIInChI=1S/C32H39BN4O5S/c1-21(2)18-28(33(41)42)36-32(43)26(19-22-10-4-3-5-11-22)35-31(40)27-16-9-17-37(27)29(38)20-34-30(39)25-15-8-13-23-12-6-7-14-24(23)25/h3-8,10-15,21,26-28,41-42H,9,16-20H2,1-2H3,(H,34,39)(H,35,40)(H,36,43)/t26-,27-,28-/m0/s1
InChIKeyRYZIESVSVKQMSA-KCHLEUMXSA-N
MW602.57 g/mol
LogP2.63
Rot. Bonds12

About [(1R)-3-methyl-1-[[(2S)-2-[[(2S)-1-[2-(naphthalene-1-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanethioyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[(2S)-2-[[(2S)-1-[2-(naphthalene-1-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanethioyl]amino]butyl]boronic acid (PubChem CID 88908651) has the molecular formula C32H39BN4O5S and a molecular weight of 602.57 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2S)-2-[[(2S)-1-[2-(naphthalene-1-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanethioyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2S)-2-[[(2S)-1-[2-(naphthalene-1-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanethioyl]amino]butyl]boronic acid
PubChem CID88908651
Molecular FormulaC32H39BN4O5S
Molecular Weight602.57 g/mol
Exact Mass602.27
IUPAC Name[(1R)-3-methyl-1-[[(2S)-2-[[(2S)-1-[2-(naphthalene-1-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanethioyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=S)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2ccccc12)B(O)O
InChIInChI=1S/C32H39BN4O5S/c1-21(2)18-28(33(41)42)36-32(43)26(19-22-10-4-3-5-11-22)35-31(40)27-16-9-17-37(27)29(38)20-34-30(39)25-15-8-13-23-12-6-7-14-24(23)25/h3-8,10-15,21,26-28,41-42H,9,16-20H2,1-2H3,(H,34,39)(H,35,40)(H,36,43)/t26-,27-,28-/m0/s1
InChIKeyRYZIESVSVKQMSA-KCHLEUMXSA-N
XLogP2.63
TPSA131.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.57
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-acetyl-N-[2-[(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 10127616
2-[[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 23112845
(2S)-1-(2-acetamidoacetyl)-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 126704535
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18300203
(2S)-3-phenyl-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71374608
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 71548717
1-[2-[[4-methyl-2-[[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 3269786
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22705517
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10403659
2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18300229
2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 175742008
(2S)-1-[(2-chlorophenyl)methylcarbamothioyl]-N-[(2S)-1-[methyl(naphthalen-1-ylmethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 10507771

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-[[(2S)-2-[[(2S)-1-[2-(naphthalene-1-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanethioyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2S)-2-[[(2S)-1-[2-(naphthalene-1-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanethioyl]amino]butyl]boronic acid (CID 88908651) is [(1R)-3-methyl-1-[[(2S)-2-[[(2S)-1-[2-(naphthalene-1-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanethioyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2S)-2-[[(2S)-1-[2-(naphthalene-1-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanethioyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2S)-2-[[(2S)-1-[2-(naphthalene-1-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanethioyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=S)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2ccccc12)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(2S)-2-[[(2S)-1-[2-(naphthalene-1-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanethioyl]amino]butyl]boronic acid?
The InChIKey is RYZIESVSVKQMSA-KCHLEUMXSA-N. The full InChI is InChI=1S/C32H39BN4O5S/c1-21(2)18-28(33(41)42)36-32(43)26(19-22-10-4-3-5-11-22)35-31(40)27-16-9-17-37(27)29(38)20-34-30(39)25-15-8-13-23-12-6-7-14-24(23)25/h3-8,10-15,21,26-28,41-42H,9,16-20H2,1-2H3,(H,34,39)(H,35,40)(H,36,43)/t26-,27-,28-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2S)-2-[[(2S)-1-[2-(naphthalene-1-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanethioyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2S)-2-[[(2S)-1-[2-(naphthalene-1-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanethioyl]amino]butyl]boronic acid has a molecular weight of 602.57 g/mol, XLogP of 2.63, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[(2S)-2-[[(2S)-1-[2-(naphthalene-1-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanethioyl]amino]butyl]boronic acid is sourced from PubChem (CID 88908651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).