2-[2-[[2-[[2-[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetic acid

C25H40BN7O8 — CID 174092245

IUPAC2-[2-[[2-[[2-[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetic acid
SMILESCCN(CCN(CC)CC(=O)NCC(=O)NNc1ccc(C(=O)NCC(=O)N2CCC[C@H]2B(O)O)cc1)CC(=O)O
InChIInChI=1S/C25H40BN7O8/c1-3-31(12-13-32(4-2)17-24(37)38)16-22(35)27-14-21(34)30-29-19-9-7-18(8-10-19)25(39)28-15-23(36)33-11-5-6-20(33)26(40)41/h7-10,20,29,40-41H,3-6,11-17H2,1-2H3,(H,27,35)(H,28,39)(H,30,34)(H,37,38)/t20-/m0/s1
InChIKeyPNAULYUSZYEZSM-FQEVSTJZSA-N
MW577.45 g/mol
LogP-2.29
Rot. Bonds17

About 2-[2-[[2-[[2-[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetic acid

2-[2-[[2-[[2-[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetic acid (PubChem CID 174092245) has the molecular formula C25H40BN7O8 and a molecular weight of 577.45 g/mol. Its IUPAC name is 2-[2-[[2-[[2-[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[[2-[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetic acid
PubChem CID174092245
Molecular FormulaC25H40BN7O8
Molecular Weight577.45 g/mol
Exact Mass577.30
IUPAC Name2-[2-[[2-[[2-[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetic acid
SMILESCCN(CCN(CC)CC(=O)NCC(=O)NNc1ccc(C(=O)NCC(=O)N2CCC[C@H]2B(O)O)cc1)CC(=O)O
InChIInChI=1S/C25H40BN7O8/c1-3-31(12-13-32(4-2)17-24(37)38)16-22(35)27-14-21(34)30-29-19-9-7-18(8-10-19)25(39)28-15-23(36)33-11-5-6-20(33)26(40)41/h7-10,20,29,40-41H,3-6,11-17H2,1-2H3,(H,27,35)(H,28,39)(H,30,34)(H,37,38)/t20-/m0/s1
InChIKeyPNAULYUSZYEZSM-FQEVSTJZSA-N
XLogP-2.29
TPSA203.88 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.45
LogP ≤ 5-2.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-[[2-[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetic acid with MolForge

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Related Compounds

[(2R)-1-[2-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]boronic acid
CID 71655265
[1-[2-[(4-fluorosulfinylbenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 178032780
[(2R)-1-[2-[[6-(2-formylhydrazinyl)pyridine-3-carbonyl]amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 174092333
[(2R)-1-[2-(phenylcarbamoylamino)acetyl]pyrrolidin-2-yl]boronic acid
CID 15951641
[1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 45256851
5-[2-[4-[[(2R)-1-[(2R)-2-boronopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]phenyl]hydrazinyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 174091773
methyl 4-[[2-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzoate
CID 95273963
1-[2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 138042183
2-[4-[2-[[1-[[5-[[4-[[2-(2-boronopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]phenyl]methylamino]-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 178094436
4-bromo-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 61411306
N-cyclohexyl-4-[[2-(diethylamino)acetyl]amino]benzamide
CID 54813756
[1-[2-[6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoylamino]acetyl]pyrrolidin-2-yl]boronic acid;methanone;rhenium
CID 140654706

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[2-[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetic acid?
The IUPAC name of 2-[2-[[2-[[2-[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetic acid (CID 174092245) is 2-[2-[[2-[[2-[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[2-[[2-[[2-[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetic acid?
The canonical SMILES for 2-[2-[[2-[[2-[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetic acid is CCN(CCN(CC)CC(=O)NCC(=O)NNc1ccc(C(=O)NCC(=O)N2CCC[C@H]2B(O)O)cc1)CC(=O)O.
What is the InChIKey of 2-[2-[[2-[[2-[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetic acid?
The InChIKey is PNAULYUSZYEZSM-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H40BN7O8/c1-3-31(12-13-32(4-2)17-24(37)38)16-22(35)27-14-21(34)30-29-19-9-7-18(8-10-19)25(39)28-15-23(36)33-11-5-6-20(33)26(40)41/h7-10,20,29,40-41H,3-6,11-17H2,1-2H3,(H,27,35)(H,28,39)(H,30,34)(H,37,38)/t20-/m0/s1.
What are the key properties of 2-[2-[[2-[[2-[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetic acid?
2-[2-[[2-[[2-[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetic acid has a molecular weight of 577.45 g/mol, XLogP of -2.29, 17 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[[2-[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetic acid is sourced from PubChem (CID 174092245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).