(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid;(2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoic acid;methyl (2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoate

C56H97N11O16 — CID 158441518

About (2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid;(2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoic acid;methyl (2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoate

(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid;(2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoic acid;methyl (2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoate (PubChem CID 158441518) has the molecular formula C56H97N11O16 and a molecular weight of 1180.45 g/mol. Its IUPAC name is (2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid;(2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoic acid;methyl (2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoate.

Molecular Properties

• Compound Name: (2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid;(2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoic acid;methyl (2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoate
• PubChem CID: 158441518
• Molecular Formula: C56H97N11O16
• Molecular Weight: 1180.45 g/mol
• Exact Mass: 1179.71
• IUPAC Name: (2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid;(2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoic acid;methyl (2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoate
• SMILES: CC(C)(C)OC(=O)CC(CCCN=[N+]=[N-])C(=O)O.CC(C)C(CC(=O)[C@@H](NC(=O)[C@H](CCCN=[N+]=[N-])CC(=O)OC(C)(C)C)C(C)C)C(=O)O.COC(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@H](CCCN=[N+]=[N-])CC(=O)OC(C)(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C23H40N4O6.C22H38N4O6.C11H19N3O4/c1-14(2)17(22(31)32-8)13-18(28)20(15(3)4)26-21(30)16(10-9-11-25-27-24)12-19(29)33-23(5,6)7;1-13(2)16(21(30)31)12-17(27)19(14(3)4)25-20(29)15(9-8-10-24-26-23)11-18(28)32-22(5,6)7;1-11(2,3)18-9(15)7-8(10(16)17)5-4-6-13-14-12/h14-17,20H,9-13H2,1-8H3,(H,26,30);13-16,19H,8-12H2,1-7H3,(H,25,29)(H,30,31);8H,4-7H2,1-3H3,(H,16,17)/t16-,17+,20+;15-,16?,19+;/m11./s1
• InChIKey: HCWIVKWSJXQIBC-LBBLICIZSA-N
• XLogP: 10.36
• TPSA: 418.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.45
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid;(2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoic acid;methyl (2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoate?

The IUPAC name of (2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid;(2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoic acid;methyl (2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoate (CID 158441518) is (2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid;(2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoic acid;methyl (2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoate.

What is the SMILES notation for (2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid;(2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoic acid;methyl (2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoate?

The canonical SMILES for (2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid;(2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoic acid;methyl (2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoate is CC(C)(C)OC(=O)CC(CCCN=[N+]=[N-])C(=O)O.CC(C)C(CC(=O)[C@@H](NC(=O)[C@H](CCCN=[N+]=[N-])CC(=O)OC(C)(C)C)C(C)C)C(=O)O.COC(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@H](CCCN=[N+]=[N-])CC(=O)OC(C)(C)C)C(C)C)C(C)C.

What is the InChIKey of (2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid;(2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoic acid;methyl (2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoate?

The InChIKey is HCWIVKWSJXQIBC-LBBLICIZSA-N. The full InChI is InChI=1S/C23H40N4O6.C22H38N4O6.C11H19N3O4/c1-14(2)17(22(31)32-8)13-18(28)20(15(3)4)26-21(30)16(10-9-11-25-27-24)12-19(29)33-23(5,6)7;1-13(2)16(21(30)31)12-17(27)19(14(3)4)25-20(29)15(9-8-10-24-26-23)11-18(28)32-22(5,6)7;1-11(2,3)18-9(15)7-8(10(16)17)5-4-6-13-14-12/h14-17,20H,9-13H2,1-8H3,(H,26,30);13-16,19H,8-12H2,1-7H3,(H,25,29)(H,30,31);8H,4-7H2,1-3H3,(H,16,17)/t16-,17+,20+;15-,16?,19+;/m11./s1.

What are the key properties of (2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid;(2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoic acid;methyl (2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoate?

(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid;(2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoic acid;methyl (2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoate has a molecular weight of 1180.45 g/mol, XLogP of 10.36, 35 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid;(2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoic acid;methyl (2S,5S)-5-[[(2R)-5-azido-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoate is sourced from PubChem (CID 158441518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).