[(1R)-1-[[(2S)-6-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid

C19H31BN4O4S — CID 74765696

IUPAC[(1R)-1-[[(2S)-6-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
SMILESCSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1Cc2ccccc2N1)B(O)O
InChIInChI=1S/C19H31BN4O4S/c1-29-11-9-17(20(27)28)24-18(25)15(8-4-5-10-21)23-19(26)16-12-13-6-2-3-7-14(13)22-16/h2-3,6-7,15-17,22,27-28H,4-5,8-12,21H2,1H3,(H,23,26)(H,24,25)/t15-,16-,17-/m0/s1
InChIKeyIHFCFBJEKKPPNV-ULQDDVLXSA-N
MW422.36 g/mol
LogP-0.11
Rot. Bonds12

About [(1R)-1-[[(2S)-6-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid

[(1R)-1-[[(2S)-6-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid (PubChem CID 74765696) has the molecular formula C19H31BN4O4S and a molecular weight of 422.36 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-6-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-6-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
PubChem CID74765696
Molecular FormulaC19H31BN4O4S
Molecular Weight422.36 g/mol
Exact Mass422.22
IUPAC Name[(1R)-1-[[(2S)-6-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
SMILESCSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1Cc2ccccc2N1)B(O)O
InChIInChI=1S/C19H31BN4O4S/c1-29-11-9-17(20(27)28)24-18(25)15(8-4-5-10-21)23-19(26)16-12-13-6-2-3-7-14(13)22-16/h2-3,6-7,15-17,22,27-28H,4-5,8-12,21H2,1H3,(H,23,26)(H,24,25)/t15-,16-,17-/m0/s1
InChIKeyIHFCFBJEKKPPNV-ULQDDVLXSA-N
XLogP-0.11
TPSA136.71 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.36
LogP ≤ 5-0.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-6-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-6-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid (CID 74765696) is [(1R)-1-[[(2S)-6-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-6-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-6-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid is CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1Cc2ccccc2N1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-6-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?
The InChIKey is IHFCFBJEKKPPNV-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H31BN4O4S/c1-29-11-9-17(20(27)28)24-18(25)15(8-4-5-10-21)23-19(26)16-12-13-6-2-3-7-14(13)22-16/h2-3,6-7,15-17,22,27-28H,4-5,8-12,21H2,1H3,(H,23,26)(H,24,25)/t15-,16-,17-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-6-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?
[(1R)-1-[[(2S)-6-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid has a molecular weight of 422.36 g/mol, XLogP of -0.11, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-6-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid is sourced from PubChem (CID 74765696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).