(2S)-1-N-(2-aminoethyl)-3-(4-methylphenyl)propane-1,2-diamine;2-[2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;2-chloroacetic acid;hydrochloride

C41H66Cl2N6O13 — CID 162102060

About (2S)-1-N-(2-aminoethyl)-3-(4-methylphenyl)propane-1,2-diamine;2-[2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;2-chloroacetic acid;hydrochloride

(2S)-1-N-(2-aminoethyl)-3-(4-methylphenyl)propane-1,2-diamine;2-[2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;2-chloroacetic acid;hydrochloride (PubChem CID 162102060) has the molecular formula C41H66Cl2N6O13 and a molecular weight of 921.91 g/mol. Its IUPAC name is (2S)-1-N-(2-aminoethyl)-3-(4-methylphenyl)propane-1,2-diamine;2-[2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;2-chloroacetic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-1-N-(2-aminoethyl)-3-(4-methylphenyl)propane-1,2-diamine;2-[2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;2-chloroacetic acid;hydrochloride
• PubChem CID: 162102060
• Molecular Formula: C41H66Cl2N6O13
• Molecular Weight: 921.91 g/mol
• Exact Mass: 920.41
• IUPAC Name: (2S)-1-N-(2-aminoethyl)-3-(4-methylphenyl)propane-1,2-diamine;2-[2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;2-chloroacetic acid;hydrochloride
• SMILES: CCOc1ccc(C[C@@H](CN(CCN(CC(=O)O)CC(=O)O)CC(=O)OC(C)(C)C)N(CC(=O)O)CC(=O)O)cc1.Cc1ccc(C[C@H](N)CNCCN)cc1.Cl.O=C(O)CCl
• InChI: InChI=1S/C27H41N3O11.C12H21N3.C2H3ClO2.ClH/c1-5-40-21-8-6-19(7-9-21)12-20(30(16-24(35)36)17-25(37)38)13-28(18-26(39)41-27(2,3)4)10-11-29(14-22(31)32)15-23(33)34;1-10-2-4-11(5-3-10)8-12(14)9-15-7-6-13;3-1-2(4)5;/h6-9,20H,5,10-18H2,1-4H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38);2-5,12,15H,6-9,13-14H2,1H3;1H2,(H,4,5);1H/t20-;12-;;/m00../s1
• InChIKey: OQYZLHXIEBRBIL-CFHQIGKPSA-N
• XLogP: 1.73
• TPSA: 295.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.91
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(2-aminoethyl)-3-(4-methylphenyl)propane-1,2-diamine;2-[2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;2-chloroacetic acid;hydrochloride?

The IUPAC name of (2S)-1-N-(2-aminoethyl)-3-(4-methylphenyl)propane-1,2-diamine;2-[2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;2-chloroacetic acid;hydrochloride (CID 162102060) is (2S)-1-N-(2-aminoethyl)-3-(4-methylphenyl)propane-1,2-diamine;2-[2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;2-chloroacetic acid;hydrochloride.

What is the SMILES notation for (2S)-1-N-(2-aminoethyl)-3-(4-methylphenyl)propane-1,2-diamine;2-[2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;2-chloroacetic acid;hydrochloride?

The canonical SMILES for (2S)-1-N-(2-aminoethyl)-3-(4-methylphenyl)propane-1,2-diamine;2-[2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;2-chloroacetic acid;hydrochloride is CCOc1ccc(C[C@@H](CN(CCN(CC(=O)O)CC(=O)O)CC(=O)OC(C)(C)C)N(CC(=O)O)CC(=O)O)cc1.Cc1ccc(C[C@H](N)CNCCN)cc1.Cl.O=C(O)CCl.

What is the InChIKey of (2S)-1-N-(2-aminoethyl)-3-(4-methylphenyl)propane-1,2-diamine;2-[2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;2-chloroacetic acid;hydrochloride?

The InChIKey is OQYZLHXIEBRBIL-CFHQIGKPSA-N. The full InChI is InChI=1S/C27H41N3O11.C12H21N3.C2H3ClO2.ClH/c1-5-40-21-8-6-19(7-9-21)12-20(30(16-24(35)36)17-25(37)38)13-28(18-26(39)41-27(2,3)4)10-11-29(14-22(31)32)15-23(33)34;1-10-2-4-11(5-3-10)8-12(14)9-15-7-6-13;3-1-2(4)5;/h6-9,20H,5,10-18H2,1-4H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38);2-5,12,15H,6-9,13-14H2,1H3;1H2,(H,4,5);1H/t20-;12-;;/m00../s1.

What are the key properties of (2S)-1-N-(2-aminoethyl)-3-(4-methylphenyl)propane-1,2-diamine;2-[2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;2-chloroacetic acid;hydrochloride?

(2S)-1-N-(2-aminoethyl)-3-(4-methylphenyl)propane-1,2-diamine;2-[2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;2-chloroacetic acid;hydrochloride has a molecular weight of 921.91 g/mol, XLogP of 1.73, 27 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-N-(2-aminoethyl)-3-(4-methylphenyl)propane-1,2-diamine;2-[2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;2-chloroacetic acid;hydrochloride is sourced from PubChem (CID 162102060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).