(3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-5-oxohexanoic acid;(3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]-5-oxohexanoic acid;bis(N-[(4R)-4-(3-tert-butyl-5-isocyanophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide)

C106H129Cl2F2N21O13 — CID 159814836

About (3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-5-oxohexanoic acid;(3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]-5-oxohexanoic acid;bis(N-[(4R)-4-(3-tert-butyl-5-isocyanophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide)

(3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-5-oxohexanoic acid;(3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]-5-oxohexanoic acid;bis(N-[(4R)-4-(3-tert-butyl-5-isocyanophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide) (PubChem CID 159814836) has the molecular formula C106H129Cl2F2N21O13 and a molecular weight of 2014.23 g/mol. Its IUPAC name is (3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-5-oxohexanoic acid;(3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]-5-oxohexanoic acid;bis(N-[(4R)-4-(3-tert-butyl-5-isocyanophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide).

Molecular Properties

• Compound Name: (3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-5-oxohexanoic acid;(3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]-5-oxohexanoic acid;bis(N-[(4R)-4-(3-tert-butyl-5-isocyanophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide)
• PubChem CID: 159814836
• Molecular Formula: C106H129Cl2F2N21O13
• Molecular Weight: 2014.23 g/mol
• Exact Mass: 2011.94
• IUPAC Name: (3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-5-oxohexanoic acid;(3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]-5-oxohexanoic acid;bis(N-[(4R)-4-(3-tert-butyl-5-isocyanophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide)
• SMILES: CC(C)(C)c1cc(Cl)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c2cccc(NC3=NCCN3)c2)c1.CC(C)(C)c1cc(Cl)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c2cncc(NC3=NCC(O)CN3)c2)c1.[C-]#[N+]c1cc([C@H](CC)CC(=O)CNC(=O)c2cncc(NC3=NCC(F)CN3)c2)cc(C(C)(C)C)c1.[C-]#[N+]c1cc([C@H](CC)CC(=O)CNC(=O)c2cncc(NC3=NCC(F)CN3)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/2C27H33FN6O2.C26H32ClN5O5.C26H31ClN4O4/c2*1-6-17(18-7-20(27(2,3)4)11-22(8-18)29-5)10-24(35)16-31-25(36)19-9-23(15-30-12-19)34-26-32-13-21(28)14-33-26;1-26(2,3)18-4-15(5-19(27)9-18)16(8-23(35)36)7-21(33)12-29-24(37)17-6-20(11-28-10-17)32-25-30-13-22(34)14-31-25;1-26(2,3)19-9-17(10-20(27)14-19)18(13-23(33)34)12-22(32)15-30-24(35)16-5-4-6-21(11-16)31-25-28-7-8-29-25/h2*7-9,11-12,15,17,21H,6,10,13-14,16H2,1-4H3,(H,31,36)(H2,32,33,34);4-6,9-11,16,22,34H,7-8,12-14H2,1-3H3,(H,29,37)(H,35,36)(H2,30,31,32);4-6,9-11,14,18H,7-8,12-13,15H2,1-3H3,(H,30,35)(H,33,34)(H2,28,29,31)/t2*17-;16-;18-/m1100/s1
• InChIKey: NLMFYLFUZLTDNA-TUEOEFRJSA-N
• XLogP: 15.71
• TPSA: 472.58 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2014.23
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-5-oxohexanoic acid;(3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]-5-oxohexanoic acid;bis(N-[(4R)-4-(3-tert-butyl-5-isocyanophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide)?

The IUPAC name of (3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-5-oxohexanoic acid;(3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]-5-oxohexanoic acid;bis(N-[(4R)-4-(3-tert-butyl-5-isocyanophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide) (CID 159814836) is (3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-5-oxohexanoic acid;(3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]-5-oxohexanoic acid;bis(N-[(4R)-4-(3-tert-butyl-5-isocyanophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide).

What is the SMILES notation for (3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-5-oxohexanoic acid;(3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]-5-oxohexanoic acid;bis(N-[(4R)-4-(3-tert-butyl-5-isocyanophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide)?

The canonical SMILES for (3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-5-oxohexanoic acid;(3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]-5-oxohexanoic acid;bis(N-[(4R)-4-(3-tert-butyl-5-isocyanophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide) is CC(C)(C)c1cc(Cl)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c2cccc(NC3=NCCN3)c2)c1.CC(C)(C)c1cc(Cl)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c2cncc(NC3=NCC(O)CN3)c2)c1.[C-]#[N+]c1cc([C@H](CC)CC(=O)CNC(=O)c2cncc(NC3=NCC(F)CN3)c2)cc(C(C)(C)C)c1.[C-]#[N+]c1cc([C@H](CC)CC(=O)CNC(=O)c2cncc(NC3=NCC(F)CN3)c2)cc(C(C)(C)C)c1.

What is the InChIKey of (3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-5-oxohexanoic acid;(3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]-5-oxohexanoic acid;bis(N-[(4R)-4-(3-tert-butyl-5-isocyanophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide)?

The InChIKey is NLMFYLFUZLTDNA-TUEOEFRJSA-N. The full InChI is InChI=1S/2C27H33FN6O2.C26H32ClN5O5.C26H31ClN4O4/c2*1-6-17(18-7-20(27(2,3)4)11-22(8-18)29-5)10-24(35)16-31-25(36)19-9-23(15-30-12-19)34-26-32-13-21(28)14-33-26;1-26(2,3)18-4-15(5-19(27)9-18)16(8-23(35)36)7-21(33)12-29-24(37)17-6-20(11-28-10-17)32-25-30-13-22(34)14-31-25;1-26(2,3)19-9-17(10-20(27)14-19)18(13-23(33)34)12-22(32)15-30-24(35)16-5-4-6-21(11-16)31-25-28-7-8-29-25/h2*7-9,11-12,15,17,21H,6,10,13-14,16H2,1-4H3,(H,31,36)(H2,32,33,34);4-6,9-11,16,22,34H,7-8,12-14H2,1-3H3,(H,29,37)(H,35,36)(H2,30,31,32);4-6,9-11,14,18H,7-8,12-13,15H2,1-3H3,(H,30,35)(H,33,34)(H2,28,29,31)/t2*17-;16-;18-/m1100/s1.

What are the key properties of (3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-5-oxohexanoic acid;(3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]-5-oxohexanoic acid;bis(N-[(4R)-4-(3-tert-butyl-5-isocyanophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide)?

(3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-5-oxohexanoic acid;(3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]-5-oxohexanoic acid;bis(N-[(4R)-4-(3-tert-butyl-5-isocyanophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide) has a molecular weight of 2014.23 g/mol, XLogP of 15.71, 34 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-5-oxohexanoic acid;(3S)-3-(3-tert-butyl-5-chlorophenyl)-6-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]-5-oxohexanoic acid;bis(N-[(4R)-4-(3-tert-butyl-5-isocyanophenyl)-2-oxohexyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide) is sourced from PubChem (CID 159814836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).