N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide

C35H43N7O6S2 — CID 58490729

About N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide

N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide (PubChem CID 58490729) has the molecular formula C35H43N7O6S2 and a molecular weight of 721.91 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
• PubChem CID: 58490729
• Molecular Formula: C35H43N7O6S2
• Molecular Weight: 721.91 g/mol
• Exact Mass: 721.27
• IUPAC Name: N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
• SMILES: C[C@H](NS(C)(=O)=O)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@H](C)NS(C)(=O)=O)C4)cc3)cc2)[nH]1
• InChI: InChI=1S/C35H43N7O6S2/c1-22(39-49(3,45)46)34(43)41-17-5-7-31(41)29-19-28(20-36-29)26-11-9-24(10-12-26)25-13-15-27(16-14-25)30-21-37-33(38-30)32-8-6-18-42(32)35(44)23(2)40-50(4,47)48/h9-16,20-23,31-32,39-40H,5-8,17-19H2,1-4H3,(H,37,38)/t22-,23-,31-,32?/m0/s1
• InChIKey: TUJLVHCZJCCMJD-QAPRXATFSA-N
• XLogP: 3.46
• TPSA: 174.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.91
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide?

The IUPAC name of N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide (CID 58490729) is N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide.

What is the SMILES notation for N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide?

The canonical SMILES for N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide is C[C@H](NS(C)(=O)=O)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@H](C)NS(C)(=O)=O)C4)cc3)cc2)[nH]1.

What is the InChIKey of N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide?

The InChIKey is TUJLVHCZJCCMJD-QAPRXATFSA-N. The full InChI is InChI=1S/C35H43N7O6S2/c1-22(39-49(3,45)46)34(43)41-17-5-7-31(41)29-19-28(20-36-29)26-11-9-24(10-12-26)25-13-15-27(16-14-25)30-21-37-33(38-30)32-8-6-18-42(32)35(44)23(2)40-50(4,47)48/h9-16,20-23,31-32,39-40H,5-8,17-19H2,1-4H3,(H,37,38)/t22-,23-,31-,32?/m0/s1.

What are the key properties of N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide?

N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide has a molecular weight of 721.91 g/mol, XLogP of 3.46, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide is sourced from PubChem (CID 58490729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).