tert-butyl (3S)-4-[[4,5-dimethyl-3-(4-phenylmethoxybenzoyl)thiophen-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

C43H42N2O7S — CID 126654413

About tert-butyl (3S)-4-[[4,5-dimethyl-3-(4-phenylmethoxybenzoyl)thiophen-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

tert-butyl (3S)-4-[[4,5-dimethyl-3-(4-phenylmethoxybenzoyl)thiophen-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (PubChem CID 126654413) has the molecular formula C43H42N2O7S and a molecular weight of 730.88 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[4,5-dimethyl-3-(4-phenylmethoxybenzoyl)thiophen-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[[4,5-dimethyl-3-(4-phenylmethoxybenzoyl)thiophen-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
• PubChem CID: 126654413
• Molecular Formula: C43H42N2O7S
• Molecular Weight: 730.88 g/mol
• Exact Mass: 730.27
• IUPAC Name: tert-butyl (3S)-4-[[4,5-dimethyl-3-(4-phenylmethoxybenzoyl)thiophen-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
• SMILES: Cc1sc(NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)c2ccc(OCc3ccccc3)cc2)c1C
• InChI: InChI=1S/C43H42N2O7S/c1-26-27(2)53-41(38(26)39(47)29-19-21-30(22-20-29)50-24-28-13-7-6-8-14-28)45-40(48)36(23-37(46)52-43(3,4)5)44-42(49)51-25-35-33-17-11-9-15-31(33)32-16-10-12-18-34(32)35/h6-22,35-36H,23-25H2,1-5H3,(H,44,49)(H,45,48)/t36-/m0/s1
• InChIKey: BXRYZWBGFHOOBN-BHVANESWSA-N
• XLogP: 8.75
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.88
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[4,5-dimethyl-3-(4-phenylmethoxybenzoyl)thiophen-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

The IUPAC name of tert-butyl (3S)-4-[[4,5-dimethyl-3-(4-phenylmethoxybenzoyl)thiophen-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (CID 126654413) is tert-butyl (3S)-4-[[4,5-dimethyl-3-(4-phenylmethoxybenzoyl)thiophen-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.

What is the SMILES notation for tert-butyl (3S)-4-[[4,5-dimethyl-3-(4-phenylmethoxybenzoyl)thiophen-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

The canonical SMILES for tert-butyl (3S)-4-[[4,5-dimethyl-3-(4-phenylmethoxybenzoyl)thiophen-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is Cc1sc(NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)c2ccc(OCc3ccccc3)cc2)c1C.

What is the InChIKey of tert-butyl (3S)-4-[[4,5-dimethyl-3-(4-phenylmethoxybenzoyl)thiophen-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

The InChIKey is BXRYZWBGFHOOBN-BHVANESWSA-N. The full InChI is InChI=1S/C43H42N2O7S/c1-26-27(2)53-41(38(26)39(47)29-19-21-30(22-20-29)50-24-28-13-7-6-8-14-28)45-40(48)36(23-37(46)52-43(3,4)5)44-42(49)51-25-35-33-17-11-9-15-31(33)32-16-10-12-18-34(32)35/h6-22,35-36H,23-25H2,1-5H3,(H,44,49)(H,45,48)/t36-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[[4,5-dimethyl-3-(4-phenylmethoxybenzoyl)thiophen-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

tert-butyl (3S)-4-[[4,5-dimethyl-3-(4-phenylmethoxybenzoyl)thiophen-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate has a molecular weight of 730.88 g/mol, XLogP of 8.75, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[[4,5-dimethyl-3-(4-phenylmethoxybenzoyl)thiophen-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is sourced from PubChem (CID 126654413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).