tert-butyl N-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-4-oxobutyl]carbamate

C25H31ClN4O6S — CID 68883502

About tert-butyl N-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-4-oxobutyl]carbamate

tert-butyl N-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-4-oxobutyl]carbamate (PubChem CID 68883502) has the molecular formula C25H31ClN4O6S and a molecular weight of 551.07 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-4-oxobutyl]carbamate
• PubChem CID: 68883502
• Molecular Formula: C25H31ClN4O6S
• Molecular Weight: 551.07 g/mol
• Exact Mass: 550.17
• IUPAC Name: tert-butyl N-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-4-oxobutyl]carbamate
• SMILES: Cc1cc(NC(=O)[C@@H](CCNC(=O)OC(C)(C)C)NC(=O)c2ccc(Cl)s2)ccc1N1CCOCC1=O
• InChI: InChI=1S/C25H31ClN4O6S/c1-15-13-16(5-6-18(15)30-11-12-35-14-21(30)31)28-22(32)17(9-10-27-24(34)36-25(2,3)4)29-23(33)19-7-8-20(26)37-19/h5-8,13,17H,9-12,14H2,1-4H3,(H,27,34)(H,28,32)(H,29,33)/t17-/m1/s1
• InChIKey: MIVLRSWXELUEIQ-QGZVFWFLSA-N
• XLogP: 3.73
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.07
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-4-oxobutyl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-4-oxobutyl]carbamate (CID 68883502) is tert-butyl N-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-4-oxobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-4-oxobutyl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-4-oxobutyl]carbamate is Cc1cc(NC(=O)[C@@H](CCNC(=O)OC(C)(C)C)NC(=O)c2ccc(Cl)s2)ccc1N1CCOCC1=O.

What is the InChIKey of tert-butyl N-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-4-oxobutyl]carbamate?

The InChIKey is MIVLRSWXELUEIQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H31ClN4O6S/c1-15-13-16(5-6-18(15)30-11-12-35-14-21(30)31)28-22(32)17(9-10-27-24(34)36-25(2,3)4)29-23(33)19-7-8-20(26)37-19/h5-8,13,17H,9-12,14H2,1-4H3,(H,27,34)(H,28,32)(H,29,33)/t17-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-4-oxobutyl]carbamate?

tert-butyl N-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-4-oxobutyl]carbamate has a molecular weight of 551.07 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-4-oxobutyl]carbamate is sourced from PubChem (CID 68883502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).