(2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-[(2S)-2-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]oxyhexoxy]-1-[(2S)-2-[[methylsulfinyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide

C50H82N8O9S2 — CID 163989796

About (2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-[(2S)-2-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]oxyhexoxy]-1-[(2S)-2-[[methylsulfinyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide

(2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-[(2S)-2-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]oxyhexoxy]-1-[(2S)-2-[[methylsulfinyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide (PubChem CID 163989796) has the molecular formula C50H82N8O9S2 and a molecular weight of 1003.39 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-[(2S)-2-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]oxyhexoxy]-1-[(2S)-2-[[methylsulfinyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-[(2S)-2-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]oxyhexoxy]-1-[(2S)-2-[[methylsulfinyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide
• PubChem CID: 163989796
• Molecular Formula: C50H82N8O9S2
• Molecular Weight: 1003.39 g/mol
• Exact Mass: 1002.56
• IUPAC Name: (2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-[(2S)-2-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]oxyhexoxy]-1-[(2S)-2-[[methylsulfinyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)S(C)=O)[C@@H](C)OCCCCCCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)S(C)(=O)=O
• InChI: InChI=1S/C50H82N8O9S2/c1-37(51-5)47(59)53-45(49(61)57-29-19-25-43(57)35-55(68(7)63)31-27-41-21-13-11-14-22-41)39(3)66-33-17-9-10-18-34-67-40(4)46(54-48(60)38(2)52-6)50(62)58-30-20-26-44(58)36-56(69(8,64)65)32-28-42-23-15-12-16-24-42/h11-16,21-24,37-40,43-46,51-52H,9-10,17-20,25-36H2,1-8H3,(H,53,59)(H,54,60)/t37-,38-,39+,40+,43-,44-,45-,46-,68?/m0/s1
• InChIKey: TZOZFQZPMPKVTG-HDNADWSISA-N
• XLogP: 2.87
• TPSA: 199.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.39
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-[(2S)-2-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]oxyhexoxy]-1-[(2S)-2-[[methylsulfinyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide?

The IUPAC name of (2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-[(2S)-2-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]oxyhexoxy]-1-[(2S)-2-[[methylsulfinyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide (CID 163989796) is (2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-[(2S)-2-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]oxyhexoxy]-1-[(2S)-2-[[methylsulfinyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-[(2S)-2-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]oxyhexoxy]-1-[(2S)-2-[[methylsulfinyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide?

The canonical SMILES for (2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-[(2S)-2-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]oxyhexoxy]-1-[(2S)-2-[[methylsulfinyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)S(C)=O)[C@@H](C)OCCCCCCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)S(C)(=O)=O.

What is the InChIKey of (2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-[(2S)-2-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]oxyhexoxy]-1-[(2S)-2-[[methylsulfinyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide?

The InChIKey is TZOZFQZPMPKVTG-HDNADWSISA-N. The full InChI is InChI=1S/C50H82N8O9S2/c1-37(51-5)47(59)53-45(49(61)57-29-19-25-43(57)35-55(68(7)63)31-27-41-21-13-11-14-22-41)39(3)66-33-17-9-10-18-34-67-40(4)46(54-48(60)38(2)52-6)50(62)58-30-20-26-44(58)36-56(69(8,64)65)32-28-42-23-15-12-16-24-42/h11-16,21-24,37-40,43-46,51-52H,9-10,17-20,25-36H2,1-8H3,(H,53,59)(H,54,60)/t37-,38-,39+,40+,43-,44-,45-,46-,68?/m0/s1.

What are the key properties of (2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-[(2S)-2-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]oxyhexoxy]-1-[(2S)-2-[[methylsulfinyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide?

(2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-[(2S)-2-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]oxyhexoxy]-1-[(2S)-2-[[methylsulfinyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide has a molecular weight of 1003.39 g/mol, XLogP of 2.87, 31 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methylamino)-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-[(2S)-2-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]oxyhexoxy]-1-[(2S)-2-[[methylsulfinyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 163989796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).