N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide

C29H39ClF2N4O5S — CID 91210062

About N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide

N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide (PubChem CID 91210062) has the molecular formula C29H39ClF2N4O5S and a molecular weight of 629.17 g/mol. Its IUPAC name is N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide
• PubChem CID: 91210062
• Molecular Formula: C29H39ClF2N4O5S
• Molecular Weight: 629.17 g/mol
• Exact Mass: 628.23
• IUPAC Name: N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide
• SMILES: CC(C)(C)CN(CC(C)(C)C)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1OC(F)F
• InChI: InChI=1S/C29H39ClF2N4O5S/c1-28(2,3)16-35(17-29(4,5)6)20(14-33-26(39)22-9-10-23(30)42-22)25(38)34-19-8-7-18(13-21(19)41-27(31)32)36-11-12-40-15-24(36)37/h7-10,13,20,27H,11-12,14-17H2,1-6H3,(H,33,39)(H,34,38)/t20-/m0/s1
• InChIKey: NGRSNHXFBZXYKG-FQEVSTJZSA-N
• XLogP: 5.50
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.17
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide?

The IUPAC name of N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide (CID 91210062) is N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide.

What is the SMILES notation for N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide?

The canonical SMILES for N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide is CC(C)(C)CN(CC(C)(C)C)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1OC(F)F.

What is the InChIKey of N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide?

The InChIKey is NGRSNHXFBZXYKG-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H39ClF2N4O5S/c1-28(2,3)16-35(17-29(4,5)6)20(14-33-26(39)22-9-10-23(30)42-22)25(38)34-19-8-7-18(13-21(19)41-27(31)32)36-11-12-40-15-24(36)37/h7-10,13,20,27H,11-12,14-17H2,1-6H3,(H,33,39)(H,34,38)/t20-/m0/s1.

What are the key properties of N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide?

N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 629.17 g/mol, XLogP of 5.50, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 91210062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).