(2S,6S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylmorpholine-4-carboxamide

C40H67N5O8 — CID 118585361

About (2S,6S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylmorpholine-4-carboxamide

(2S,6S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylmorpholine-4-carboxamide (PubChem CID 118585361) has the molecular formula C40H67N5O8 and a molecular weight of 746.00 g/mol. Its IUPAC name is (2S,6S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylmorpholine-4-carboxamide.

Molecular Properties

• Compound Name: (2S,6S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylmorpholine-4-carboxamide
• PubChem CID: 118585361
• Molecular Formula: C40H67N5O8
• Molecular Weight: 746.00 g/mol
• Exact Mass: 745.50
• IUPAC Name: (2S,6S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylmorpholine-4-carboxamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CO)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)N1C[C@H](C)O[C@@H](C)C1)C(C)C
• InChI: InChI=1S/C40H67N5O8/c1-11-26(4)36(43(8)39(49)35(25(2)3)42-40(50)44-22-27(5)53-28(6)23-44)33(51-9)21-34(47)45-19-15-18-32(45)37(52-10)29(7)38(48)41-31(24-46)20-30-16-13-12-14-17-30/h12-14,16-17,25-29,31-33,35-37,46H,11,15,18-24H2,1-10H3,(H,41,48)(H,42,50)/t26-,27-,28-,29+,31-,32-,33+,35-,36-,37+/m0/s1
• InChIKey: FDNJAMCNXJJZTB-CTFFKSFYSA-N
• XLogP: 3.47
• TPSA: 149.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.00
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylmorpholine-4-carboxamide?

The IUPAC name of (2S,6S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylmorpholine-4-carboxamide (CID 118585361) is (2S,6S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylmorpholine-4-carboxamide.

What is the SMILES notation for (2S,6S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylmorpholine-4-carboxamide?

The canonical SMILES for (2S,6S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylmorpholine-4-carboxamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CO)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)N1C[C@H](C)O[C@@H](C)C1)C(C)C.

What is the InChIKey of (2S,6S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylmorpholine-4-carboxamide?

The InChIKey is FDNJAMCNXJJZTB-CTFFKSFYSA-N. The full InChI is InChI=1S/C40H67N5O8/c1-11-26(4)36(43(8)39(49)35(25(2)3)42-40(50)44-22-27(5)53-28(6)23-44)33(51-9)21-34(47)45-19-15-18-32(45)37(52-10)29(7)38(48)41-31(24-46)20-30-16-13-12-14-17-30/h12-14,16-17,25-29,31-33,35-37,46H,11,15,18-24H2,1-10H3,(H,41,48)(H,42,50)/t26-,27-,28-,29+,31-,32-,33+,35-,36-,37+/m0/s1.

What are the key properties of (2S,6S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylmorpholine-4-carboxamide?

(2S,6S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylmorpholine-4-carboxamide has a molecular weight of 746.00 g/mol, XLogP of 3.47, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylmorpholine-4-carboxamide is sourced from PubChem (CID 118585361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).