(2R)-N-[(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]-3-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanamide

C43H73N5O8 — CID 177240617

About (2R)-N-[(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]-3-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanamide

(2R)-N-[(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]-3-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanamide (PubChem CID 177240617) has the molecular formula C43H73N5O8 and a molecular weight of 788.08 g/mol. Its IUPAC name is (2R)-N-[(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]-3-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(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]-3-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanamide
• PubChem CID: 177240617
• Molecular Formula: C43H73N5O8
• Molecular Weight: 788.08 g/mol
• Exact Mass: 787.55
• IUPAC Name: (2R)-N-[(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]-3-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanamide
• SMILES: CC[C@H](C)[C@@H](NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)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/C43H73N5O8/c1-15-28(8)35(45-42(53)36(25(2)3)47(12)43(54)37(26(4)5)46(11)27(6)7)39(51)33(55-13)24-34(49)48-23-19-22-32(48)40(56-14)29(9)41(52)44-30(10)38(50)31-20-17-16-18-21-31/h16-18,20-21,25-30,32-33,35-38,40,50H,15,19,22-24H2,1-14H3,(H,44,52)(H,45,53)/t28-,29-,30-,32+,33?,35+,36+,37+,38-,40?/m0/s1
• InChIKey: BMGUFIFJLRBKHT-VIHNZHJASA-N
• XLogP: 4.22
• TPSA: 157.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	788.08
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(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]-3-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanamide?

The IUPAC name of (2R)-N-[(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]-3-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanamide (CID 177240617) is (2R)-N-[(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]-3-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanamide.

What is the SMILES notation for (2R)-N-[(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]-3-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanamide?

The canonical SMILES for (2R)-N-[(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]-3-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanamide is CC[C@H](C)[C@@H](NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)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-[(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]-3-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanamide?

The InChIKey is BMGUFIFJLRBKHT-VIHNZHJASA-N. The full InChI is InChI=1S/C43H73N5O8/c1-15-28(8)35(45-42(53)36(25(2)3)47(12)43(54)37(26(4)5)46(11)27(6)7)39(51)33(55-13)24-34(49)48-23-19-22-32(48)40(56-14)29(9)41(52)44-30(10)38(50)31-20-17-16-18-21-31/h16-18,20-21,25-30,32-33,35-38,40,50H,15,19,22-24H2,1-14H3,(H,44,52)(H,45,53)/t28-,29-,30-,32+,33?,35+,36+,37+,38-,40?/m0/s1.

What are the key properties of (2R)-N-[(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]-3-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanamide?

(2R)-N-[(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]-3-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanamide has a molecular weight of 788.08 g/mol, XLogP of 4.22, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(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]-3-methyl-2-[methyl-[(2R)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanamide is sourced from PubChem (CID 177240617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).