N-[(2S)-1-[[(2S)-1-(butylsulfonylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-3,5-dimethoxy-N-methylbenzamide

C37H41N5O8S — CID 70096161

About N-[(2S)-1-[[(2S)-1-(butylsulfonylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-3,5-dimethoxy-N-methylbenzamide

N-[(2S)-1-[[(2S)-1-(butylsulfonylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-3,5-dimethoxy-N-methylbenzamide (PubChem CID 70096161) has the molecular formula C37H41N5O8S and a molecular weight of 715.83 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-(butylsulfonylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-3,5-dimethoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-(butylsulfonylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-3,5-dimethoxy-N-methylbenzamide
• PubChem CID: 70096161
• Molecular Formula: C37H41N5O8S
• Molecular Weight: 715.83 g/mol
• Exact Mass: 715.27
• IUPAC Name: N-[(2S)-1-[[(2S)-1-(butylsulfonylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-3,5-dimethoxy-N-methylbenzamide
• SMILES: CCCCS(=O)(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C37H41N5O8S/c1-5-6-17-51(46,47)41-35(43)32(21-27-23-38-31-10-8-7-9-30(27)31)40-36(44)33(18-24-11-13-25(14-12-24)34-15-16-39-50-34)42(2)37(45)26-19-28(48-3)22-29(20-26)49-4/h7-16,19-20,22-23,32-33,38H,5-6,17-18,21H2,1-4H3,(H,40,44)(H,41,43)/t32-,33-/m0/s1
• InChIKey: OOTQEYFINCDWLL-LQJZCPKCSA-N
• XLogP: 4.50
• TPSA: 172.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.83
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-(butylsulfonylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-3,5-dimethoxy-N-methylbenzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-(butylsulfonylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-3,5-dimethoxy-N-methylbenzamide (CID 70096161) is N-[(2S)-1-[[(2S)-1-(butylsulfonylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-3,5-dimethoxy-N-methylbenzamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-(butylsulfonylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-3,5-dimethoxy-N-methylbenzamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-(butylsulfonylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-3,5-dimethoxy-N-methylbenzamide is CCCCS(=O)(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(OC)cc(OC)c1.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-(butylsulfonylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-3,5-dimethoxy-N-methylbenzamide?

The InChIKey is OOTQEYFINCDWLL-LQJZCPKCSA-N. The full InChI is InChI=1S/C37H41N5O8S/c1-5-6-17-51(46,47)41-35(43)32(21-27-23-38-31-10-8-7-9-30(27)31)40-36(44)33(18-24-11-13-25(14-12-24)34-15-16-39-50-34)42(2)37(45)26-19-28(48-3)22-29(20-26)49-4/h7-16,19-20,22-23,32-33,38H,5-6,17-18,21H2,1-4H3,(H,40,44)(H,41,43)/t32-,33-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-(butylsulfonylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-3,5-dimethoxy-N-methylbenzamide?

N-[(2S)-1-[[(2S)-1-(butylsulfonylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-3,5-dimethoxy-N-methylbenzamide has a molecular weight of 715.83 g/mol, XLogP of 4.50, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-(butylsulfonylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-3,5-dimethoxy-N-methylbenzamide is sourced from PubChem (CID 70096161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).