4-O-tert-butyl 1-O-methyl (2R)-2-[[(2S,7R)-7-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-8-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,8-dioxooctyl]sulfanylmethyl]butanedioate

C42H54N2O13S — CID 157434902

About 4-O-tert-butyl 1-O-methyl (2R)-2-[[(2S,7R)-7-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-8-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,8-dioxooctyl]sulfanylmethyl]butanedioate

4-O-tert-butyl 1-O-methyl (2R)-2-[[(2S,7R)-7-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-8-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,8-dioxooctyl]sulfanylmethyl]butanedioate (PubChem CID 157434902) has the molecular formula C42H54N2O13S and a molecular weight of 826.96 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (2R)-2-[[(2S,7R)-7-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-8-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,8-dioxooctyl]sulfanylmethyl]butanedioate.

Molecular Properties

• Compound Name: 4-O-tert-butyl 1-O-methyl (2R)-2-[[(2S,7R)-7-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-8-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,8-dioxooctyl]sulfanylmethyl]butanedioate
• PubChem CID: 157434902
• Molecular Formula: C42H54N2O13S
• Molecular Weight: 826.96 g/mol
• Exact Mass: 826.33
• IUPAC Name: 4-O-tert-butyl 1-O-methyl (2R)-2-[[(2S,7R)-7-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-8-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,8-dioxooctyl]sulfanylmethyl]butanedioate
• SMILES: COC(=O)CNC(=O)[C@@H](CSC[C@H](CC(=O)OC(C)(C)C)C(=O)OC)CC(=O)CC[C@@H](NC(=O)[C@H](C)CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC
• InChI: InChI=1S/C42H54N2O13S/c1-25(18-35(46)56-22-33-31-14-10-8-12-29(31)30-13-9-11-15-32(30)33)38(49)44-34(41(52)55-7)17-16-28(45)19-26(39(50)43-21-37(48)53-5)23-58-24-27(40(51)54-6)20-36(47)57-42(2,3)4/h8-15,25-27,33-34H,16-24H2,1-7H3,(H,43,50)(H,44,49)/t25-,26-,27+,34-/m1/s1
• InChIKey: BQZDKMUHQAEBIX-BWLKTWDLSA-N
• XLogP: 3.93
• TPSA: 206.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.96
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl (2R)-2-[[(2S,7R)-7-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-8-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,8-dioxooctyl]sulfanylmethyl]butanedioate?

The IUPAC name of 4-O-tert-butyl 1-O-methyl (2R)-2-[[(2S,7R)-7-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-8-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,8-dioxooctyl]sulfanylmethyl]butanedioate (CID 157434902) is 4-O-tert-butyl 1-O-methyl (2R)-2-[[(2S,7R)-7-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-8-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,8-dioxooctyl]sulfanylmethyl]butanedioate.

What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (2R)-2-[[(2S,7R)-7-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-8-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,8-dioxooctyl]sulfanylmethyl]butanedioate?

The canonical SMILES for 4-O-tert-butyl 1-O-methyl (2R)-2-[[(2S,7R)-7-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-8-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,8-dioxooctyl]sulfanylmethyl]butanedioate is COC(=O)CNC(=O)[C@@H](CSC[C@H](CC(=O)OC(C)(C)C)C(=O)OC)CC(=O)CC[C@@H](NC(=O)[C@H](C)CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC.

What is the InChIKey of 4-O-tert-butyl 1-O-methyl (2R)-2-[[(2S,7R)-7-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-8-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,8-dioxooctyl]sulfanylmethyl]butanedioate?

The InChIKey is BQZDKMUHQAEBIX-BWLKTWDLSA-N. The full InChI is InChI=1S/C42H54N2O13S/c1-25(18-35(46)56-22-33-31-14-10-8-12-29(31)30-13-9-11-15-32(30)33)38(49)44-34(41(52)55-7)17-16-28(45)19-26(39(50)43-21-37(48)53-5)23-58-24-27(40(51)54-6)20-36(47)57-42(2,3)4/h8-15,25-27,33-34H,16-24H2,1-7H3,(H,43,50)(H,44,49)/t25-,26-,27+,34-/m1/s1.

What are the key properties of 4-O-tert-butyl 1-O-methyl (2R)-2-[[(2S,7R)-7-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-8-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,8-dioxooctyl]sulfanylmethyl]butanedioate?

4-O-tert-butyl 1-O-methyl (2R)-2-[[(2S,7R)-7-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-8-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,8-dioxooctyl]sulfanylmethyl]butanedioate has a molecular weight of 826.96 g/mol, XLogP of 3.93, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-tert-butyl 1-O-methyl (2R)-2-[[(2S,7R)-7-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-8-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,8-dioxooctyl]sulfanylmethyl]butanedioate is sourced from PubChem (CID 157434902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).