2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetic acid;dihydrochloride

C26H35Cl2N5O4 — CID 69430666

IUPAC2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)C2(NC(=O)[C@H](NCC(=O)O)C(C)(C)C)Cc3ccccc3C2)cc1
InChIInChI=1S/C26H33N5O4.2ClH/c1-25(2,3)21(29-15-20(32)33)23(34)31-26(12-18-6-4-5-7-19(18)13-26)24(35)30-14-16-8-10-17(11-9-16)22(27)28;;/h4-11,21,29H,12-15H2,1-3H3,(H3,27,28)(H,30,35)(H,31,34)(H,32,33);2*1H/t21-;;/m0../s1
InChIKeyBIBSLIKPQFKYGN-FGJQBABTSA-N
MW552.50 g/mol
LogP2.17
Rot. Bonds9

About 2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetic acid;dihydrochloride

2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetic acid;dihydrochloride (PubChem CID 69430666) has the molecular formula C26H35Cl2N5O4 and a molecular weight of 552.50 g/mol. Its IUPAC name is 2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetic acid;dihydrochloride
PubChem CID69430666
Molecular FormulaC26H35Cl2N5O4
Molecular Weight552.50 g/mol
Exact Mass551.21
IUPAC Name2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)C2(NC(=O)[C@H](NCC(=O)O)C(C)(C)C)Cc3ccccc3C2)cc1
InChIInChI=1S/C26H33N5O4.2ClH/c1-25(2,3)21(29-15-20(32)33)23(34)31-26(12-18-6-4-5-7-19(18)13-26)24(35)30-14-16-8-10-17(11-9-16)22(27)28;;/h4-11,21,29H,12-15H2,1-3H3,(H3,27,28)(H,30,35)(H,31,34)(H,32,33);2*1H/t21-;;/m0../s1
InChIKeyBIBSLIKPQFKYGN-FGJQBABTSA-N
XLogP2.17
TPSA157.40 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.50
LogP ≤ 52.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
CID 10256095
2-[[(1R)-1-cyclohexyl-2-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2-oxoethyl]amino]acetic acid
CID 173168243
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride
CID 69290685
1-[[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]amino]-N-[(4-carbamimidoylphenyl)methyl]cyclohexane-1-carboxamide
CID 69427499
2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene
CID 156851516
2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
CID 149069071
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379
benzyl 2-[[(1R)-1-cyclohexyl-2-oxo-2-[[2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]ethyl]amino]acetate
CID 11849329
2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid
CID 20684687
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide
CID 151420769
[1-[(4-carbamimidoylphenyl)methoxy]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 175136322

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetic acid;dihydrochloride?
The IUPAC name of 2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetic acid;dihydrochloride (CID 69430666) is 2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetic acid;dihydrochloride?
The canonical SMILES for 2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)C2(NC(=O)[C@H](NCC(=O)O)C(C)(C)C)Cc3ccccc3C2)cc1.
What is the InChIKey of 2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetic acid;dihydrochloride?
The InChIKey is BIBSLIKPQFKYGN-FGJQBABTSA-N. The full InChI is InChI=1S/C26H33N5O4.2ClH/c1-25(2,3)21(29-15-20(32)33)23(34)31-26(12-18-6-4-5-7-19(18)13-26)24(35)30-14-16-8-10-17(11-9-16)22(27)28;;/h4-11,21,29H,12-15H2,1-3H3,(H3,27,28)(H,30,35)(H,31,34)(H,32,33);2*1H/t21-;;/m0../s1.
What are the key properties of 2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetic acid;dihydrochloride?
2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetic acid;dihydrochloride has a molecular weight of 552.50 g/mol, XLogP of 2.17, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetic acid;dihydrochloride is sourced from PubChem (CID 69430666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).