[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid

C30H51BN8O7 — CID 72550105

IUPAC[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C30H51BN8O7/c1-20(2)18-24(37-26(40)22(12-6-7-15-32)38-30(43)46-19-21-10-4-3-5-11-21)27(41)36-23(13-8-16-35-29(33)34)28(42)39-17-9-14-25(39)31(44)45/h3-5,10-11,20,22-25,44-45H,6-9,12-19,32H2,1-2H3,(H,36,41)(H,37,40)(H,38,43)(H4,33,34,35)/t22-,23-,24-,25-/m0/s1
InChIKeyGFMBLJMEGTVDFN-QORCZRPOSA-N
MW646.60 g/mol
LogP-0.52
Rot. Bonds19

About [(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid

[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid (PubChem CID 72550105) has the molecular formula C30H51BN8O7 and a molecular weight of 646.60 g/mol. Its IUPAC name is [(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid
PubChem CID72550105
Molecular FormulaC30H51BN8O7
Molecular Weight646.60 g/mol
Exact Mass646.40
IUPAC Name[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C30H51BN8O7/c1-20(2)18-24(37-26(40)22(12-6-7-15-32)38-30(43)46-19-21-10-4-3-5-11-21)27(41)36-23(13-8-16-35-29(33)34)28(42)39-17-9-14-25(39)31(44)45/h3-5,10-11,20,22-25,44-45H,6-9,12-19,32H2,1-2H3,(H,36,41)(H,37,40)(H,38,43)(H4,33,34,35)/t22-,23-,24-,25-/m0/s1
InChIKeyGFMBLJMEGTVDFN-QORCZRPOSA-N
XLogP-0.52
TPSA247.72 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.60
LogP ≤ 5-0.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid
CID 72550104
(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 95048755
4-[[6-amino-2-[[2-[[5-amino-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 19370087
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoic acid
CID 7077354
(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 134826267
[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-[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
(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 140672805
[2-[(2S)-1-[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-oxoethyl] acetate
CID 57055789
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[3-oxo-5-(2-phenylethyl)-2-propan-2-ylpiperazin-1-yl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 11541961
2-amino-N-[6-amino-1-[[5-(diaminomethylideneamino)-1-(2-methylpyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide
CID 155258976
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 175756146

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(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) is [(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1B(O)O.
What is the InChIKey of [(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is GFMBLJMEGTVDFN-QORCZRPOSA-N. The full InChI is InChI=1S/C30H51BN8O7/c1-20(2)18-24(37-26(40)22(12-6-7-15-32)38-30(43)46-19-21-10-4-3-5-11-21)27(41)36-23(13-8-16-35-29(33)34)28(42)39-17-9-14-25(39)31(44)45/h3-5,10-11,20,22-25,44-45H,6-9,12-19,32H2,1-2H3,(H,36,41)(H,37,40)(H,38,43)(H4,33,34,35)/t22-,23-,24-,25-/m0/s1.
What are the key properties of [(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 646.60 g/mol, XLogP of -0.52, 19 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 72550105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).