(3R)-2-hydroxy-3-[[2-[4-(1H-imidazol-5-ylmethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C21H27BN4O5 — CID 76900599

IUPAC(3R)-2-hydroxy-3-[[2-[4-(1H-imidazol-5-ylmethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(CC1CCC(NCc2cnc[nH]2)CC1)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C21H27BN4O5/c27-19(8-13-4-6-15(7-5-13)24-11-16-10-23-12-25-16)26-18-9-14-2-1-3-17(21(28)29)20(14)31-22(18)30/h1-3,10,12-13,15,18,24,30H,4-9,11H2,(H,23,25)(H,26,27)(H,28,29)/t13?,15?,18-/m0/s1
InChIKeyMFBHGNAFBLUYJD-RWKZGTHUSA-N
MW426.28 g/mol
LogP1.29
Rot. Bonds7

About (3R)-2-hydroxy-3-[[2-[4-(1H-imidazol-5-ylmethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-[[2-[4-(1H-imidazol-5-ylmethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 76900599) has the molecular formula C21H27BN4O5 and a molecular weight of 426.28 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[[2-[4-(1H-imidazol-5-ylmethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-[[2-[4-(1H-imidazol-5-ylmethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID76900599
Molecular FormulaC21H27BN4O5
Molecular Weight426.28 g/mol
Exact Mass426.21
IUPAC Name(3R)-2-hydroxy-3-[[2-[4-(1H-imidazol-5-ylmethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(CC1CCC(NCc2cnc[nH]2)CC1)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C21H27BN4O5/c27-19(8-13-4-6-15(7-5-13)24-11-16-10-23-12-25-16)26-18-9-14-2-1-3-17(21(28)29)20(14)31-22(18)30/h1-3,10,12-13,15,18,24,30H,4-9,11H2,(H,23,25)(H,26,27)(H,28,29)/t13?,15?,18-/m0/s1
InChIKeyMFBHGNAFBLUYJD-RWKZGTHUSA-N
XLogP1.29
TPSA136.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-hydroxy-3-[[2-[4-(1H-imidazol-5-ylmethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-3-[[2-[4-(1H-imidazol-5-ylmethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 76900599) is (3R)-2-hydroxy-3-[[2-[4-(1H-imidazol-5-ylmethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-2-hydroxy-3-[[2-[4-(1H-imidazol-5-ylmethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-[[2-[4-(1H-imidazol-5-ylmethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(CC1CCC(NCc2cnc[nH]2)CC1)N[C@H]1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-2-hydroxy-3-[[2-[4-(1H-imidazol-5-ylmethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is MFBHGNAFBLUYJD-RWKZGTHUSA-N. The full InChI is InChI=1S/C21H27BN4O5/c27-19(8-13-4-6-15(7-5-13)24-11-16-10-23-12-25-16)26-18-9-14-2-1-3-17(21(28)29)20(14)31-22(18)30/h1-3,10,12-13,15,18,24,30H,4-9,11H2,(H,23,25)(H,26,27)(H,28,29)/t13?,15?,18-/m0/s1.
What are the key properties of (3R)-2-hydroxy-3-[[2-[4-(1H-imidazol-5-ylmethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-[[2-[4-(1H-imidazol-5-ylmethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 426.28 g/mol, XLogP of 1.29, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-3-[[2-[4-(1H-imidazol-5-ylmethylamino)cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 76900599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).