(3R)-3-[[2-[4-(2-aminoethylamino)cycloheptyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C20H30BN3O5 — CID 76901533

IUPAC(3R)-3-[[2-[4-(2-aminoethylamino)cycloheptyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCCNC1CCCC(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C20H30BN3O5/c22-9-10-23-15-5-1-3-13(7-8-15)11-18(25)24-17-12-14-4-2-6-16(20(26)27)19(14)29-21(17)28/h2,4,6,13,15,17,23,28H,1,3,5,7-12,22H2,(H,24,25)(H,26,27)/t13?,15?,17-/m0/s1
InChIKeyCGYMCWUSWYZMER-PGEKIEPBSA-N
MW403.29 g/mol
LogP0.71
Rot. Bonds7

About (3R)-3-[[2-[4-(2-aminoethylamino)cycloheptyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-[4-(2-aminoethylamino)cycloheptyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 76901533) has the molecular formula C20H30BN3O5 and a molecular weight of 403.29 g/mol. Its IUPAC name is (3R)-3-[[2-[4-(2-aminoethylamino)cycloheptyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[4-(2-aminoethylamino)cycloheptyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID76901533
Molecular FormulaC20H30BN3O5
Molecular Weight403.29 g/mol
Exact Mass403.23
IUPAC Name(3R)-3-[[2-[4-(2-aminoethylamino)cycloheptyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCCNC1CCCC(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C20H30BN3O5/c22-9-10-23-15-5-1-3-13(7-8-15)11-18(25)24-17-12-14-4-2-6-16(20(26)27)19(14)29-21(17)28/h2,4,6,13,15,17,23,28H,1,3,5,7-12,22H2,(H,24,25)(H,26,27)/t13?,15?,17-/m0/s1
InChIKeyCGYMCWUSWYZMER-PGEKIEPBSA-N
XLogP0.71
TPSA133.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[4-(2-aminoethylcarbamoylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90204694
(3R)-3-[[2-[4-[[2-(aminomethyl)phenyl]methylamino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76900974
2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 154053617
2-hydroxy-3-[[2-[3-[[2-(methylamino)ethylamino]methyl]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 123338417
3-[[2-[4-[(2-aminoethylamino)methyl]phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 75298880
(3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718784
(3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76901722
2-[4-[(2-amino-2-methylpropyl)amino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide
CID 123942789
(3R)-3-[[2-[2,3-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275781
(3R)-3-[[2-[3,5-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275789
(3R)-3-[[2-[4-[2-(ethylamino)ethylamino]piperidin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718732
3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90204858

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[4-(2-aminoethylamino)cycloheptyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-[4-(2-aminoethylamino)cycloheptyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 76901533) is (3R)-3-[[2-[4-(2-aminoethylamino)cycloheptyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-[4-(2-aminoethylamino)cycloheptyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-[4-(2-aminoethylamino)cycloheptyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCCNC1CCCC(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1.
What is the InChIKey of (3R)-3-[[2-[4-(2-aminoethylamino)cycloheptyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is CGYMCWUSWYZMER-PGEKIEPBSA-N. The full InChI is InChI=1S/C20H30BN3O5/c22-9-10-23-15-5-1-3-13(7-8-15)11-18(25)24-17-12-14-4-2-6-16(20(26)27)19(14)29-21(17)28/h2,4,6,13,15,17,23,28H,1,3,5,7-12,22H2,(H,24,25)(H,26,27)/t13?,15?,17-/m0/s1.
What are the key properties of (3R)-3-[[2-[4-(2-aminoethylamino)cycloheptyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-[4-(2-aminoethylamino)cycloheptyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 403.29 g/mol, XLogP of 0.71, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[4-(2-aminoethylamino)cycloheptyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 76901533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).