[4-(diaminomethylideneamino)-1-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid

C24H39BN6O6 — CID 70681485

IUPAC[4-(diaminomethylideneamino)-1-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)B(O)O
InChIInChI=1S/C24H39BN6O6/c1-24(2,3)37-23(34)29-17(15-16-9-5-4-6-10-16)21(33)31-14-8-11-18(31)20(32)30-19(25(35)36)12-7-13-28-22(26)27/h4-6,9-10,17-19,35-36H,7-8,11-15H2,1-3H3,(H,29,34)(H,30,32)(H4,26,27,28)/t17-,18+,19?/m1/s1
InChIKeyDJEXMAZLSDSTIK-YTYFACEESA-N
MW518.42 g/mol
LogP-0.34
Rot. Bonds11

About [4-(diaminomethylideneamino)-1-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid

[4-(diaminomethylideneamino)-1-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid (PubChem CID 70681485) has the molecular formula C24H39BN6O6 and a molecular weight of 518.42 g/mol. Its IUPAC name is [4-(diaminomethylideneamino)-1-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[4-(diaminomethylideneamino)-1-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid
PubChem CID70681485
Molecular FormulaC24H39BN6O6
Molecular Weight518.42 g/mol
Exact Mass518.30
IUPAC Name[4-(diaminomethylideneamino)-1-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)B(O)O
InChIInChI=1S/C24H39BN6O6/c1-24(2,3)37-23(34)29-17(15-16-9-5-4-6-10-16)21(33)31-14-8-11-18(31)20(32)30-19(25(35)36)12-7-13-28-22(26)27/h4-6,9-10,17-19,35-36H,7-8,11-15H2,1-3H3,(H,29,34)(H,30,32)(H4,26,27,28)/t17-,18+,19?/m1/s1
InChIKeyDJEXMAZLSDSTIK-YTYFACEESA-N
XLogP-0.34
TPSA192.60 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.42
LogP ≤ 5-0.34
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(diaminomethylideneamino)-1-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid?
The IUPAC name of [4-(diaminomethylideneamino)-1-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid (CID 70681485) is [4-(diaminomethylideneamino)-1-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid.
What is the SMILES notation for [4-(diaminomethylideneamino)-1-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid?
The canonical SMILES for [4-(diaminomethylideneamino)-1-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)B(O)O.
What is the InChIKey of [4-(diaminomethylideneamino)-1-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid?
The InChIKey is DJEXMAZLSDSTIK-YTYFACEESA-N. The full InChI is InChI=1S/C24H39BN6O6/c1-24(2,3)37-23(34)29-17(15-16-9-5-4-6-10-16)21(33)31-14-8-11-18(31)20(32)30-19(25(35)36)12-7-13-28-22(26)27/h4-6,9-10,17-19,35-36H,7-8,11-15H2,1-3H3,(H,29,34)(H,30,32)(H4,26,27,28)/t17-,18+,19?/m1/s1.
What are the key properties of [4-(diaminomethylideneamino)-1-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid?
[4-(diaminomethylideneamino)-1-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid has a molecular weight of 518.42 g/mol, XLogP of -0.34, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diaminomethylideneamino)-1-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid is sourced from PubChem (CID 70681485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).