2-[2-[2-[[4-[(1H-benzimidazol-2-ylamino)methyl]cyclohexyl]amino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetic acid;hydrochloride

C28H34ClN5O4 — CID 86591659

IUPAC2-[2-[2-[[4-[(1H-benzimidazol-2-ylamino)methyl]cyclohexyl]amino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)CC1CCN(CC(=O)NC2CCC(CNc3nc4ccccc4[nH]3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C28H33N5O4.ClH/c34-25(17-33-14-13-19(15-26(35)36)21-5-1-2-6-22(21)27(33)37)30-20-11-9-18(10-12-20)16-29-28-31-23-7-3-4-8-24(23)32-28;/h1-8,18-20H,9-17H2,(H,30,34)(H,35,36)(H2,29,31,32);1H
InChIKeySXJCPCKLNVQIMF-UHFFFAOYSA-N
MW540.06 g/mol
LogP4.18
Rot. Bonds8

About 2-[2-[2-[[4-[(1H-benzimidazol-2-ylamino)methyl]cyclohexyl]amino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetic acid;hydrochloride

2-[2-[2-[[4-[(1H-benzimidazol-2-ylamino)methyl]cyclohexyl]amino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetic acid;hydrochloride (PubChem CID 86591659) has the molecular formula C28H34ClN5O4 and a molecular weight of 540.06 g/mol. Its IUPAC name is 2-[2-[2-[[4-[(1H-benzimidazol-2-ylamino)methyl]cyclohexyl]amino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-[2-[[4-[(1H-benzimidazol-2-ylamino)methyl]cyclohexyl]amino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetic acid;hydrochloride
PubChem CID86591659
Molecular FormulaC28H34ClN5O4
Molecular Weight540.06 g/mol
Exact Mass539.23
IUPAC Name2-[2-[2-[[4-[(1H-benzimidazol-2-ylamino)methyl]cyclohexyl]amino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)CC1CCN(CC(=O)NC2CCC(CNc3nc4ccccc4[nH]3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C28H33N5O4.ClH/c34-25(17-33-14-13-19(15-26(35)36)21-5-1-2-6-22(21)27(33)37)30-20-11-9-18(10-12-20)16-29-28-31-23-7-3-4-8-24(23)32-28;/h1-8,18-20H,9-17H2,(H,30,34)(H,35,36)(H2,29,31,32);1H
InChIKeySXJCPCKLNVQIMF-UHFFFAOYSA-N
XLogP4.18
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.06
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[2-[2-[[4-[(1H-benzimidazol-2-ylamino)methyl]cyclohexyl]amino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[4-[(1H-benzimidazol-2-ylamino)methyl]cyclohexyl]amino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[2-[2-[[4-[(1H-benzimidazol-2-ylamino)methyl]cyclohexyl]amino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetic acid;hydrochloride (CID 86591659) is 2-[2-[2-[[4-[(1H-benzimidazol-2-ylamino)methyl]cyclohexyl]amino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[2-[2-[[4-[(1H-benzimidazol-2-ylamino)methyl]cyclohexyl]amino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[2-[2-[[4-[(1H-benzimidazol-2-ylamino)methyl]cyclohexyl]amino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetic acid;hydrochloride is Cl.O=C(O)CC1CCN(CC(=O)NC2CCC(CNc3nc4ccccc4[nH]3)CC2)C(=O)c2ccccc21.
What is the InChIKey of 2-[2-[2-[[4-[(1H-benzimidazol-2-ylamino)methyl]cyclohexyl]amino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetic acid;hydrochloride?
The InChIKey is SXJCPCKLNVQIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4.ClH/c34-25(17-33-14-13-19(15-26(35)36)21-5-1-2-6-22(21)27(33)37)30-20-11-9-18(10-12-20)16-29-28-31-23-7-3-4-8-24(23)32-28;/h1-8,18-20H,9-17H2,(H,30,34)(H,35,36)(H2,29,31,32);1H.
What are the key properties of 2-[2-[2-[[4-[(1H-benzimidazol-2-ylamino)methyl]cyclohexyl]amino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetic acid;hydrochloride?
2-[2-[2-[[4-[(1H-benzimidazol-2-ylamino)methyl]cyclohexyl]amino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetic acid;hydrochloride has a molecular weight of 540.06 g/mol, XLogP of 4.18, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[4-[(1H-benzimidazol-2-ylamino)methyl]cyclohexyl]amino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetic acid;hydrochloride is sourced from PubChem (CID 86591659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).