2-O-benzyl 1-O-tert-butyl 4-O-methyl (2S)-butane-1,2,4-tricarboxylate;1-O-tert-butyl 6-O-methyl (3S)-3-(prop-2-ynylcarbamoyl)hexanedioate;(2S)-5-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentanoic acid;methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(hydroxymethyl)-2-[(3S)-6-methoxy-6-oxo-3-(prop-2-ynylcarbamoyl)hexanoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate;methyl (4R)-4-amino-5-oxo-5-(prop-2-ynylamino)pentanoate;(4S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-phenylmethoxycarbonylhexanoic acid;hydrochloride

C102H145ClN4O37 — CID 165096323

About 2-O-benzyl 1-O-tert-butyl 4-O-methyl (2S)-butane-1,2,4-tricarboxylate;1-O-tert-butyl 6-O-methyl (3S)-3-(prop-2-ynylcarbamoyl)hexanedioate;(2S)-5-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentanoic acid;methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(hydroxymethyl)-2-[(3S)-6-methoxy-6-oxo-3-(prop-2-ynylcarbamoyl)hexanoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate;methyl (4R)-4-amino-5-oxo-5-(prop-2-ynylamino)pentanoate;(4S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-phenylmethoxycarbonylhexanoic acid;hydrochloride

2-O-benzyl 1-O-tert-butyl 4-O-methyl (2S)-butane-1,2,4-tricarboxylate;1-O-tert-butyl 6-O-methyl (3S)-3-(prop-2-ynylcarbamoyl)hexanedioate;(2S)-5-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentanoic acid;methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(hydroxymethyl)-2-[(3S)-6-methoxy-6-oxo-3-(prop-2-ynylcarbamoyl)hexanoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate;methyl (4R)-4-amino-5-oxo-5-(prop-2-ynylamino)pentanoate;(4S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-phenylmethoxycarbonylhexanoic acid;hydrochloride (PubChem CID 165096323) has the molecular formula C102H145ClN4O37 and a molecular weight of 2054.73 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl 4-O-methyl (2S)-butane-1,2,4-tricarboxylate;1-O-tert-butyl 6-O-methyl (3S)-3-(prop-2-ynylcarbamoyl)hexanedioate;(2S)-5-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentanoic acid;methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(hydroxymethyl)-2-[(3S)-6-methoxy-6-oxo-3-(prop-2-ynylcarbamoyl)hexanoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate;methyl (4R)-4-amino-5-oxo-5-(prop-2-ynylamino)pentanoate;(4S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-phenylmethoxycarbonylhexanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-O-benzyl 1-O-tert-butyl 4-O-methyl (2S)-butane-1,2,4-tricarboxylate;1-O-tert-butyl 6-O-methyl (3S)-3-(prop-2-ynylcarbamoyl)hexanedioate;(2S)-5-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentanoic acid;methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(hydroxymethyl)-2-[(3S)-6-methoxy-6-oxo-3-(prop-2-ynylcarbamoyl)hexanoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate;methyl (4R)-4-amino-5-oxo-5-(prop-2-ynylamino)pentanoate;(4S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-phenylmethoxycarbonylhexanoic acid;hydrochloride
• PubChem CID: 165096323
• Molecular Formula: C102H145ClN4O37
• Molecular Weight: 2054.73 g/mol
• Exact Mass: 2052.93
• IUPAC Name: 2-O-benzyl 1-O-tert-butyl 4-O-methyl (2S)-butane-1,2,4-tricarboxylate;1-O-tert-butyl 6-O-methyl (3S)-3-(prop-2-ynylcarbamoyl)hexanedioate;(2S)-5-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentanoic acid;methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(hydroxymethyl)-2-[(3S)-6-methoxy-6-oxo-3-(prop-2-ynylcarbamoyl)hexanoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate;methyl (4R)-4-amino-5-oxo-5-(prop-2-ynylamino)pentanoate;(4S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-phenylmethoxycarbonylhexanoic acid;hydrochloride
• SMILES: C#CCNC(=O)[C@@H](CCC(=O)OC)CC(=O)OC(C)(C)C.C#CCNC(=O)[C@@H](CCC(=O)OC)CC(=O)c1cc(CO)ccc1O[C@@H]1O[C@H](C(=O)OC)[C@@H](C)[C@H](C)[C@H]1OC(C)=O.C#CCNC(=O)[C@H](N)CCC(=O)OC.CC(C)(C)OC(=O)C[C@H](CCC(=O)O)C(=O)OCc1ccccc1.COC(=O)CC[C@@H](CC(=O)OC(C)(C)C)C(=O)O.COC(=O)CC[C@@H](CC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C29H37NO11.C19H26O6.C18H24O6.C15H23NO5.C12H20O6.C9H14N2O3.ClH/c1-7-12-30-27(35)20(9-11-24(34)37-5)14-22(33)21-13-19(15-31)8-10-23(21)40-29-26(39-18(4)32)17(3)16(2)25(41-29)28(36)38-6;1-19(2,3)25-17(21)12-15(10-11-16(20)23-4)18(22)24-13-14-8-6-5-7-9-14;1-18(2,3)24-16(21)11-14(9-10-15(19)20)17(22)23-12-13-7-5-4-6-8-13;1-6-9-16-14(19)11(7-8-12(17)20-5)10-13(18)21-15(2,3)4;1-12(2,3)18-10(14)7-8(11(15)16)5-6-9(13)17-4;1-3-6-11-9(13)7(10)4-5-8(12)14-2;/h1,8,10,13,16-17,20,25-26,29,31H,9,11-12,14-15H2,2-6H3,(H,30,35);5-9,15H,10-13H2,1-4H3;4-8,14H,9-12H2,1-3H3,(H,19,20);1,11H,7-10H2,2-5H3,(H,16,19);8H,5-7H2,1-4H3,(H,15,16);1,7H,4-6,10H2,2H3,(H,11,13);1H/t16-,17-,20-,25-,26+,29+;15-;14-;11-;8-;7-;/m000001./s1
• InChIKey: IAWZSRPQSBCAFI-LWTJFHCJSA-N
• XLogP: 9.37
• TPSA: 585.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 47
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2054.73
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl 4-O-methyl (2S)-butane-1,2,4-tricarboxylate;1-O-tert-butyl 6-O-methyl (3S)-3-(prop-2-ynylcarbamoyl)hexanedioate;(2S)-5-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentanoic acid;methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(hydroxymethyl)-2-[(3S)-6-methoxy-6-oxo-3-(prop-2-ynylcarbamoyl)hexanoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate;methyl (4R)-4-amino-5-oxo-5-(prop-2-ynylamino)pentanoate;(4S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-phenylmethoxycarbonylhexanoic acid;hydrochloride?

The IUPAC name of 2-O-benzyl 1-O-tert-butyl 4-O-methyl (2S)-butane-1,2,4-tricarboxylate;1-O-tert-butyl 6-O-methyl (3S)-3-(prop-2-ynylcarbamoyl)hexanedioate;(2S)-5-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentanoic acid;methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(hydroxymethyl)-2-[(3S)-6-methoxy-6-oxo-3-(prop-2-ynylcarbamoyl)hexanoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate;methyl (4R)-4-amino-5-oxo-5-(prop-2-ynylamino)pentanoate;(4S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-phenylmethoxycarbonylhexanoic acid;hydrochloride (CID 165096323) is 2-O-benzyl 1-O-tert-butyl 4-O-methyl (2S)-butane-1,2,4-tricarboxylate;1-O-tert-butyl 6-O-methyl (3S)-3-(prop-2-ynylcarbamoyl)hexanedioate;(2S)-5-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentanoic acid;methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(hydroxymethyl)-2-[(3S)-6-methoxy-6-oxo-3-(prop-2-ynylcarbamoyl)hexanoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate;methyl (4R)-4-amino-5-oxo-5-(prop-2-ynylamino)pentanoate;(4S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-phenylmethoxycarbonylhexanoic acid;hydrochloride.

What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl 4-O-methyl (2S)-butane-1,2,4-tricarboxylate;1-O-tert-butyl 6-O-methyl (3S)-3-(prop-2-ynylcarbamoyl)hexanedioate;(2S)-5-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentanoic acid;methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(hydroxymethyl)-2-[(3S)-6-methoxy-6-oxo-3-(prop-2-ynylcarbamoyl)hexanoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate;methyl (4R)-4-amino-5-oxo-5-(prop-2-ynylamino)pentanoate;(4S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-phenylmethoxycarbonylhexanoic acid;hydrochloride?

The canonical SMILES for 2-O-benzyl 1-O-tert-butyl 4-O-methyl (2S)-butane-1,2,4-tricarboxylate;1-O-tert-butyl 6-O-methyl (3S)-3-(prop-2-ynylcarbamoyl)hexanedioate;(2S)-5-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentanoic acid;methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(hydroxymethyl)-2-[(3S)-6-methoxy-6-oxo-3-(prop-2-ynylcarbamoyl)hexanoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate;methyl (4R)-4-amino-5-oxo-5-(prop-2-ynylamino)pentanoate;(4S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-phenylmethoxycarbonylhexanoic acid;hydrochloride is C#CCNC(=O)[C@@H](CCC(=O)OC)CC(=O)OC(C)(C)C.C#CCNC(=O)[C@@H](CCC(=O)OC)CC(=O)c1cc(CO)ccc1O[C@@H]1O[C@H](C(=O)OC)[C@@H](C)[C@H](C)[C@H]1OC(C)=O.C#CCNC(=O)[C@H](N)CCC(=O)OC.CC(C)(C)OC(=O)C[C@H](CCC(=O)O)C(=O)OCc1ccccc1.COC(=O)CC[C@@H](CC(=O)OC(C)(C)C)C(=O)O.COC(=O)CC[C@@H](CC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.Cl.

What is the InChIKey of 2-O-benzyl 1-O-tert-butyl 4-O-methyl (2S)-butane-1,2,4-tricarboxylate;1-O-tert-butyl 6-O-methyl (3S)-3-(prop-2-ynylcarbamoyl)hexanedioate;(2S)-5-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentanoic acid;methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(hydroxymethyl)-2-[(3S)-6-methoxy-6-oxo-3-(prop-2-ynylcarbamoyl)hexanoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate;methyl (4R)-4-amino-5-oxo-5-(prop-2-ynylamino)pentanoate;(4S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-phenylmethoxycarbonylhexanoic acid;hydrochloride?

The InChIKey is IAWZSRPQSBCAFI-LWTJFHCJSA-N. The full InChI is InChI=1S/C29H37NO11.C19H26O6.C18H24O6.C15H23NO5.C12H20O6.C9H14N2O3.ClH/c1-7-12-30-27(35)20(9-11-24(34)37-5)14-22(33)21-13-19(15-31)8-10-23(21)40-29-26(39-18(4)32)17(3)16(2)25(41-29)28(36)38-6;1-19(2,3)25-17(21)12-15(10-11-16(20)23-4)18(22)24-13-14-8-6-5-7-9-14;1-18(2,3)24-16(21)11-14(9-10-15(19)20)17(22)23-12-13-7-5-4-6-8-13;1-6-9-16-14(19)11(7-8-12(17)20-5)10-13(18)21-15(2,3)4;1-12(2,3)18-10(14)7-8(11(15)16)5-6-9(13)17-4;1-3-6-11-9(13)7(10)4-5-8(12)14-2;/h1,8,10,13,16-17,20,25-26,29,31H,9,11-12,14-15H2,2-6H3,(H,30,35);5-9,15H,10-13H2,1-4H3;4-8,14H,9-12H2,1-3H3,(H,19,20);1,11H,7-10H2,2-5H3,(H,16,19);8H,5-7H2,1-4H3,(H,15,16);1,7H,4-6,10H2,2H3,(H,11,13);1H/t16-,17-,20-,25-,26+,29+;15-;14-;11-;8-;7-;/m000001./s1.

What are the key properties of 2-O-benzyl 1-O-tert-butyl 4-O-methyl (2S)-butane-1,2,4-tricarboxylate;1-O-tert-butyl 6-O-methyl (3S)-3-(prop-2-ynylcarbamoyl)hexanedioate;(2S)-5-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentanoic acid;methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(hydroxymethyl)-2-[(3S)-6-methoxy-6-oxo-3-(prop-2-ynylcarbamoyl)hexanoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate;methyl (4R)-4-amino-5-oxo-5-(prop-2-ynylamino)pentanoate;(4S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-phenylmethoxycarbonylhexanoic acid;hydrochloride?

2-O-benzyl 1-O-tert-butyl 4-O-methyl (2S)-butane-1,2,4-tricarboxylate;1-O-tert-butyl 6-O-methyl (3S)-3-(prop-2-ynylcarbamoyl)hexanedioate;(2S)-5-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentanoic acid;methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(hydroxymethyl)-2-[(3S)-6-methoxy-6-oxo-3-(prop-2-ynylcarbamoyl)hexanoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate;methyl (4R)-4-amino-5-oxo-5-(prop-2-ynylamino)pentanoate;(4S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-phenylmethoxycarbonylhexanoic acid;hydrochloride has a molecular weight of 2054.73 g/mol, XLogP of 9.37, 47 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-benzyl 1-O-tert-butyl 4-O-methyl (2S)-butane-1,2,4-tricarboxylate;1-O-tert-butyl 6-O-methyl (3S)-3-(prop-2-ynylcarbamoyl)hexanedioate;(2S)-5-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopentanoic acid;methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(hydroxymethyl)-2-[(3S)-6-methoxy-6-oxo-3-(prop-2-ynylcarbamoyl)hexanoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate;methyl (4R)-4-amino-5-oxo-5-(prop-2-ynylamino)pentanoate;(4S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-phenylmethoxycarbonylhexanoic acid;hydrochloride is sourced from PubChem (CID 165096323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).