[1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-4-fluoropiperidin-2-yl]boronic acid

C30H50BFN6O6 — CID 140809908

IUPAC[1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-4-fluoropiperidin-2-yl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC(F)CC1B(O)O
InChIInChI=1S/C30H50BFN6O6/c1-20(2)18-25(37-28(40)23(12-6-8-15-33)35-27(39)21-10-4-3-5-11-21)29(41)36-24(13-7-9-16-34)30(42)38-17-14-22(32)19-26(38)31(43)44/h3-5,10-11,20,22-26,43-44H,6-9,12-19,33-34H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t22?,23-,24-,25-,26?/m0/s1
InChIKeyMRPSTPYTCKNQLZ-YDHZEPAOSA-N
MW620.58 g/mol
LogP0.40
Rot. Bonds18

About [1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-4-fluoropiperidin-2-yl]boronic acid

[1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-4-fluoropiperidin-2-yl]boronic acid (PubChem CID 140809908) has the molecular formula C30H50BFN6O6 and a molecular weight of 620.58 g/mol. Its IUPAC name is [1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-4-fluoropiperidin-2-yl]boronic acid.

Molecular Properties

Compound Name[1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-4-fluoropiperidin-2-yl]boronic acid
PubChem CID140809908
Molecular FormulaC30H50BFN6O6
Molecular Weight620.58 g/mol
Exact Mass620.39
IUPAC Name[1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-4-fluoropiperidin-2-yl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC(F)CC1B(O)O
InChIInChI=1S/C30H50BFN6O6/c1-20(2)18-25(37-28(40)23(12-6-8-15-33)35-27(39)21-10-4-3-5-11-21)29(41)36-24(13-7-9-16-34)30(42)38-17-14-22(32)19-26(38)31(43)44/h3-5,10-11,20,22-26,43-44H,6-9,12-19,33-34H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t22?,23-,24-,25-,26?/m0/s1
InChIKeyMRPSTPYTCKNQLZ-YDHZEPAOSA-N
XLogP0.40
TPSA200.11 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.58
LogP ≤ 50.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[6-amino-1-[[1-[[1-(2-cyanopyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]benzamide
CID 130405280
(4S)-4-[(4-aminobenzoyl)amino]-5-[[(2S)-1-[[(2S)-6-amino-1-(2-formylpyrrolidin-1-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 72550988
[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid
CID 72550105
[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]pyrrolidin-2-yl]boronic acid
CID 174137364
N-[(2R)-6-amino-1-(hydroxyamino)-1-oxohexan-2-yl]benzamide
CID 20646768
[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid
CID 72550104
1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18299015
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-benzamidohexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 56672657
(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-amino-1-(2-cyano-4-fluoropyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 72550550
1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18306538
[(1R)-1-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765812
[1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidin-3-yl]boronic acid
CID 159021566

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-4-fluoropiperidin-2-yl]boronic acid?
The IUPAC name of [1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-4-fluoropiperidin-2-yl]boronic acid (CID 140809908) is [1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-4-fluoropiperidin-2-yl]boronic acid.
What is the SMILES notation for [1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-4-fluoropiperidin-2-yl]boronic acid?
The canonical SMILES for [1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-4-fluoropiperidin-2-yl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC(F)CC1B(O)O.
What is the InChIKey of [1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-4-fluoropiperidin-2-yl]boronic acid?
The InChIKey is MRPSTPYTCKNQLZ-YDHZEPAOSA-N. The full InChI is InChI=1S/C30H50BFN6O6/c1-20(2)18-25(37-28(40)23(12-6-8-15-33)35-27(39)21-10-4-3-5-11-21)29(41)36-24(13-7-9-16-34)30(42)38-17-14-22(32)19-26(38)31(43)44/h3-5,10-11,20,22-26,43-44H,6-9,12-19,33-34H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t22?,23-,24-,25-,26?/m0/s1.
What are the key properties of [1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-4-fluoropiperidin-2-yl]boronic acid?
[1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-4-fluoropiperidin-2-yl]boronic acid has a molecular weight of 620.58 g/mol, XLogP of 0.40, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-4-fluoropiperidin-2-yl]boronic acid is sourced from PubChem (CID 140809908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).