(2S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[(2R,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

C41H69N5O9 — CID 140682919

About (2S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[(2R,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

(2S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[(2R,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 140682919) has the molecular formula C41H69N5O9 and a molecular weight of 776.03 g/mol. Its IUPAC name is (2S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[(2R,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[(2R,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• PubChem CID: 140682919
• Molecular Formula: C41H69N5O9
• Molecular Weight: 776.03 g/mol
• Exact Mass: 775.51
• IUPAC Name: (2S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[(2R,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@H](OC)C[C@@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)C(=O)c1ccccc1OC)OC)N(C)C(=O)C(NC(=O)[C@@H](NC)C(C)C)C(C)C
• InChI: InChI=1S/C41H69N5O9/c1-15-25(6)36(45(10)41(51)35(24(4)5)44-40(50)34(42-9)23(2)3)32(54-13)21-33(47)46-22-28(52-11)20-30(46)38(55-14)26(7)39(49)43-27(8)37(48)29-18-16-17-19-31(29)53-12/h16-19,23-28,30,32,34-36,38,42H,15,20-22H2,1-14H3,(H,43,49)(H,44,50)/t25-,26+,27+,28+,30+,32+,34-,35?,36-,38+/m0/s1
• InChIKey: HAQBPMXMEUEJHF-UXQKIWENSA-N
• XLogP: 3.31
• TPSA: 164.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	776.03
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[(2R,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The IUPAC name of (2S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[(2R,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (CID 140682919) is (2S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[(2R,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

What is the SMILES notation for (2S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[(2R,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The canonical SMILES for (2S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[(2R,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@H](OC)C[C@@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)C(=O)c1ccccc1OC)OC)N(C)C(=O)C(NC(=O)[C@@H](NC)C(C)C)C(C)C.

What is the InChIKey of (2S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[(2R,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The InChIKey is HAQBPMXMEUEJHF-UXQKIWENSA-N. The full InChI is InChI=1S/C41H69N5O9/c1-15-25(6)36(45(10)41(51)35(24(4)5)44-40(50)34(42-9)23(2)3)32(54-13)21-33(47)46-22-28(52-11)20-30(46)38(55-14)26(7)39(49)43-27(8)37(48)29-18-16-17-19-31(29)53-12/h16-19,23-28,30,32,34-36,38,42H,15,20-22H2,1-14H3,(H,43,49)(H,44,50)/t25-,26+,27+,28+,30+,32+,34-,35?,36-,38+/m0/s1.

What are the key properties of (2S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[(2R,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

(2S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[(2R,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 776.03 g/mol, XLogP of 3.31, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[(2R,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 140682919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).