[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid

C23H27B2N5O11 — CID 163370140

IUPAC[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid
SMILESCCNC(=O)CN(C(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)C1CCCC1NC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H27B2N5O11/c1-2-26-21(31)12-28(23(33)14-7-16(25(36)37)11-18(9-14)30(40)41)20-5-3-4-19(20)27-22(32)13-6-15(24(34)35)10-17(8-13)29(38)39/h6-11,19-20,34-37H,2-5,12H2,1H3,(H,26,31)(H,27,32)
InChIKeyCPPOHMMGGMYLEQ-UHFFFAOYSA-N
MW571.12 g/mol
LogP-2.21
Rot. Bonds11

About [3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid

[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid (PubChem CID 163370140) has the molecular formula C23H27B2N5O11 and a molecular weight of 571.12 g/mol. Its IUPAC name is [3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid.

Molecular Properties

Compound Name[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid
PubChem CID163370140
Molecular FormulaC23H27B2N5O11
Molecular Weight571.12 g/mol
Exact Mass571.19
IUPAC Name[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid
SMILESCCNC(=O)CN(C(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)C1CCCC1NC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H27B2N5O11/c1-2-26-21(31)12-28(23(33)14-7-16(25(36)37)11-18(9-14)30(40)41)20-5-3-4-19(20)27-22(32)13-6-15(24(34)35)10-17(8-13)29(38)39/h6-11,19-20,34-37H,2-5,12H2,1H3,(H,26,31)(H,27,32)
InChIKeyCPPOHMMGGMYLEQ-UHFFFAOYSA-N
XLogP-2.21
TPSA245.71 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500571.12
LogP ≤ 5-2.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid?
The IUPAC name of [3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid (CID 163370140) is [3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid.
What is the SMILES notation for [3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid?
The canonical SMILES for [3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid is CCNC(=O)CN(C(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)C1CCCC1NC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of [3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid?
The InChIKey is CPPOHMMGGMYLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27B2N5O11/c1-2-26-21(31)12-28(23(33)14-7-16(25(36)37)11-18(9-14)30(40)41)20-5-3-4-19(20)27-22(32)13-6-15(24(34)35)10-17(8-13)29(38)39/h6-11,19-20,34-37H,2-5,12H2,1H3,(H,26,31)(H,27,32).
What are the key properties of [3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid?
[3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid has a molecular weight of 571.12 g/mol, XLogP of -2.21, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(3-borono-5-nitrobenzoyl)amino]cyclopentyl]-[2-(ethylamino)-2-oxoethyl]carbamoyl]-5-nitrophenyl]boronic acid is sourced from PubChem (CID 163370140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).