(2R)-N-[(2R)-1-[[(3S,4R)-8-[(2R)-2-[(2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-6-methoxy-3-methyl-5,8-dioxooctan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide

C40H67N5O8 — CID 177240609

About (2R)-N-[(2R)-1-[[(3S,4R)-8-[(2R)-2-[(2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-6-methoxy-3-methyl-5,8-dioxooctan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide

(2R)-N-[(2R)-1-[[(3S,4R)-8-[(2R)-2-[(2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-6-methoxy-3-methyl-5,8-dioxooctan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide (PubChem CID 177240609) has the molecular formula C40H67N5O8 and a molecular weight of 746.00 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-[[(3S,4R)-8-[(2R)-2-[(2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-6-methoxy-3-methyl-5,8-dioxooctan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-1-[[(3S,4R)-8-[(2R)-2-[(2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-6-methoxy-3-methyl-5,8-dioxooctan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide
• PubChem CID: 177240609
• Molecular Formula: C40H67N5O8
• Molecular Weight: 746.00 g/mol
• Exact Mass: 745.50
• IUPAC Name: (2R)-N-[(2R)-1-[[(3S,4R)-8-[(2R)-2-[(2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-6-methoxy-3-methyl-5,8-dioxooctan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide
• SMILES: CC[C@H](C)[C@@H](NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](NC)C(C)C)C(=O)C(CC(=O)N1CCC[C@@H]1C(OC)[C@H](C)C(=O)N[C@@H](C)[C@H](O)c1ccccc1)OC
• InChI: InChI=1S/C40H67N5O8/c1-13-25(6)33(43-39(50)34(24(4)5)44(10)40(51)32(41-9)23(2)3)36(48)30(52-11)22-31(46)45-21-17-20-29(45)37(53-12)26(7)38(49)42-27(8)35(47)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-35,37,41,47H,13,17,20-22H2,1-12H3,(H,42,49)(H,43,50)/t25-,26-,27-,29+,30?,32+,33+,34+,35-,37?/m0/s1
• InChIKey: JJJLBANDSYBNLR-JDBFBDHQSA-N
• XLogP: 3.10
• TPSA: 166.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.00
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-1-[[(3S,4R)-8-[(2R)-2-[(2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-6-methoxy-3-methyl-5,8-dioxooctan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide?

The IUPAC name of (2R)-N-[(2R)-1-[[(3S,4R)-8-[(2R)-2-[(2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-6-methoxy-3-methyl-5,8-dioxooctan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide (CID 177240609) is (2R)-N-[(2R)-1-[[(3S,4R)-8-[(2R)-2-[(2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-6-methoxy-3-methyl-5,8-dioxooctan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide.

What is the SMILES notation for (2R)-N-[(2R)-1-[[(3S,4R)-8-[(2R)-2-[(2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-6-methoxy-3-methyl-5,8-dioxooctan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide?

The canonical SMILES for (2R)-N-[(2R)-1-[[(3S,4R)-8-[(2R)-2-[(2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-6-methoxy-3-methyl-5,8-dioxooctan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide is CC[C@H](C)[C@@H](NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](NC)C(C)C)C(=O)C(CC(=O)N1CCC[C@@H]1C(OC)[C@H](C)C(=O)N[C@@H](C)[C@H](O)c1ccccc1)OC.

What is the InChIKey of (2R)-N-[(2R)-1-[[(3S,4R)-8-[(2R)-2-[(2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-6-methoxy-3-methyl-5,8-dioxooctan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide?

The InChIKey is JJJLBANDSYBNLR-JDBFBDHQSA-N. The full InChI is InChI=1S/C40H67N5O8/c1-13-25(6)33(43-39(50)34(24(4)5)44(10)40(51)32(41-9)23(2)3)36(48)30(52-11)22-31(46)45-21-17-20-29(45)37(53-12)26(7)38(49)42-27(8)35(47)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-35,37,41,47H,13,17,20-22H2,1-12H3,(H,42,49)(H,43,50)/t25-,26-,27-,29+,30?,32+,33+,34+,35-,37?/m0/s1.

What are the key properties of (2R)-N-[(2R)-1-[[(3S,4R)-8-[(2R)-2-[(2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-6-methoxy-3-methyl-5,8-dioxooctan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide?

(2R)-N-[(2R)-1-[[(3S,4R)-8-[(2R)-2-[(2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-6-methoxy-3-methyl-5,8-dioxooctan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide has a molecular weight of 746.00 g/mol, XLogP of 3.10, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-1-[[(3S,4R)-8-[(2R)-2-[(2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-6-methoxy-3-methyl-5,8-dioxooctan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide is sourced from PubChem (CID 177240609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).