(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-bromopyrimidin-2-yl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-cyano-3-isocyano-6-methyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(2,6-dichloro-4-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(4,6-dimethyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]butanediamide

C119H163BrCl2F3N39O15 — CID 161461056

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-bromopyrimidin-2-yl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-cyano-3-isocyano-6-methyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(2,6-dichloro-4-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(4,6-dimethyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]butanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-bromopyrimidin-2-yl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-cyano-3-isocyano-6-methyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(2,6-dichloro-4-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(4,6-dimethyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]butanediamide (PubChem CID 161461056) has the molecular formula C119H163BrCl2F3N39O15 and a molecular weight of 2587.67 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-bromopyrimidin-2-yl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-cyano-3-isocyano-6-methyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(2,6-dichloro-4-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(4,6-dimethyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-bromopyrimidin-2-yl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-cyano-3-isocyano-6-methyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(2,6-dichloro-4-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(4,6-dimethyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]butanediamide
• PubChem CID: 161461056
• Molecular Formula: C119H163BrCl2F3N39O15
• Molecular Weight: 2587.67 g/mol
• Exact Mass: 2584.17
• IUPAC Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-bromopyrimidin-2-yl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-cyano-3-isocyano-6-methyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(2,6-dichloro-4-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(4,6-dimethyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]butanediamide
• SMILES: Cc1cc(C)nc(NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](N)CC(=O)N(CCN)CCN)c1.NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cc(Cl)nc(Cl)c1.NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1ncc(Br)cn1.NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1nccc(C(F)(F)F)n1.[C-]#[N+]c1cc(C#N)c(C)nc1NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](N)CC(=O)N(CCN)CCN
• InChI: InChI=1S/C26H33N9O3.C25H37N7O3.C23H31Cl2N7O3.C23H31F3N8O3.C22H31BrN8O3/c1-17-19(16-29)14-22(31-2)24(32-17)34-26(38)21(9-8-18-6-4-3-5-7-18)33-25(37)20(30)15-23(36)35(12-10-27)13-11-28;1-17-14-18(2)29-22(15-17)31-25(35)21(9-8-19-6-4-3-5-7-19)30-24(34)20(28)16-23(33)32(12-10-26)13-11-27;24-19-12-16(13-20(25)31-19)29-23(35)18(7-6-15-4-2-1-3-5-15)30-22(34)17(28)14-21(33)32(10-8-26)11-9-27;24-23(25,26)18-8-11-30-22(32-18)33-21(37)17(7-6-15-4-2-1-3-5-15)31-20(36)16(29)14-19(35)34(12-9-27)13-10-28;23-16-13-27-22(28-14-16)30-21(34)18(7-6-15-4-2-1-3-5-15)29-20(33)17(26)12-19(32)31(10-8-24)11-9-25/h3-7,14,20-21H,8-13,15,27-28,30H2,1H3,(H,33,37)(H,32,34,38);3-7,14-15,20-21H,8-13,16,26-28H2,1-2H3,(H,30,34)(H,29,31,35);1-5,12-13,17-18H,6-11,14,26-28H2,(H,30,34)(H,29,31,35);1-5,8,11,16-17H,6-7,9-10,12-14,27-29H2,(H,31,36)(H,30,32,33,37);1-5,13-14,17-18H,6-12,24-26H2,(H,29,33)(H,27,28,30,34)/t2*20-,21-;17-,18-;16-,17-;17-,18-/m00000/s1
• InChIKey: WBUVJQXXJOZGOH-CRTCZSKHSA-N
• XLogP: 1.23
• TPSA: 901.23 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 38
• Rotatable Bonds: 65
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2587.67
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-bromopyrimidin-2-yl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-cyano-3-isocyano-6-methyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(2,6-dichloro-4-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(4,6-dimethyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]butanediamide?

The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-bromopyrimidin-2-yl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-cyano-3-isocyano-6-methyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(2,6-dichloro-4-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(4,6-dimethyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]butanediamide (CID 161461056) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-bromopyrimidin-2-yl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-cyano-3-isocyano-6-methyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(2,6-dichloro-4-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(4,6-dimethyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-bromopyrimidin-2-yl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-cyano-3-isocyano-6-methyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(2,6-dichloro-4-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(4,6-dimethyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-bromopyrimidin-2-yl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-cyano-3-isocyano-6-methyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(2,6-dichloro-4-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(4,6-dimethyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]butanediamide is Cc1cc(C)nc(NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](N)CC(=O)N(CCN)CCN)c1.NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cc(Cl)nc(Cl)c1.NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1ncc(Br)cn1.NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1nccc(C(F)(F)F)n1.[C-]#[N+]c1cc(C#N)c(C)nc1NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](N)CC(=O)N(CCN)CCN.

What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-bromopyrimidin-2-yl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-cyano-3-isocyano-6-methyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(2,6-dichloro-4-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(4,6-dimethyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]butanediamide?

The InChIKey is WBUVJQXXJOZGOH-CRTCZSKHSA-N. The full InChI is InChI=1S/C26H33N9O3.C25H37N7O3.C23H31Cl2N7O3.C23H31F3N8O3.C22H31BrN8O3/c1-17-19(16-29)14-22(31-2)24(32-17)34-26(38)21(9-8-18-6-4-3-5-7-18)33-25(37)20(30)15-23(36)35(12-10-27)13-11-28;1-17-14-18(2)29-22(15-17)31-25(35)21(9-8-19-6-4-3-5-7-19)30-24(34)20(28)16-23(33)32(12-10-26)13-11-27;24-19-12-16(13-20(25)31-19)29-23(35)18(7-6-15-4-2-1-3-5-15)30-22(34)17(28)14-21(33)32(10-8-26)11-9-27;24-23(25,26)18-8-11-30-22(32-18)33-21(37)17(7-6-15-4-2-1-3-5-15)31-20(36)16(29)14-19(35)34(12-9-27)13-10-28;23-16-13-27-22(28-14-16)30-21(34)18(7-6-15-4-2-1-3-5-15)29-20(33)17(26)12-19(32)31(10-8-24)11-9-25/h3-7,14,20-21H,8-13,15,27-28,30H2,1H3,(H,33,37)(H,32,34,38);3-7,14-15,20-21H,8-13,16,26-28H2,1-2H3,(H,30,34)(H,29,31,35);1-5,12-13,17-18H,6-11,14,26-28H2,(H,30,34)(H,29,31,35);1-5,8,11,16-17H,6-7,9-10,12-14,27-29H2,(H,31,36)(H,30,32,33,37);1-5,13-14,17-18H,6-12,24-26H2,(H,29,33)(H,27,28,30,34)/t2*20-,21-;17-,18-;16-,17-;17-,18-/m00000/s1.

What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-bromopyrimidin-2-yl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-cyano-3-isocyano-6-methyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(2,6-dichloro-4-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(4,6-dimethyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]butanediamide?

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-bromopyrimidin-2-yl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-cyano-3-isocyano-6-methyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(2,6-dichloro-4-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(4,6-dimethyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]butanediamide has a molecular weight of 2587.67 g/mol, XLogP of 1.23, 65 rotatable bonds, 25 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-bromopyrimidin-2-yl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-cyano-3-isocyano-6-methyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(2,6-dichloro-4-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(4,6-dimethyl-2-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]butanediamide is sourced from PubChem (CID 161461056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).