(2R,3R)-3-[(2S)-1-[(3R,9S)-4-[(2S)-butan-2-yl]-9-[[(2S,3R)-2-(dimethylamino)-3-hydroxybutanoyl]amino]-3-methoxy-7,10-dimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide

C46H77N5O9 — CID 160829530

About (2R,3R)-3-[(2S)-1-[(3R,9S)-4-[(2S)-butan-2-yl]-9-[[(2S,3R)-2-(dimethylamino)-3-hydroxybutanoyl]amino]-3-methoxy-7,10-dimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide

(2R,3R)-3-[(2S)-1-[(3R,9S)-4-[(2S)-butan-2-yl]-9-[[(2S,3R)-2-(dimethylamino)-3-hydroxybutanoyl]amino]-3-methoxy-7,10-dimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide (PubChem CID 160829530) has the molecular formula C46H77N5O9 and a molecular weight of 844.15 g/mol. Its IUPAC name is (2R,3R)-3-[(2S)-1-[(3R,9S)-4-[(2S)-butan-2-yl]-9-[[(2S,3R)-2-(dimethylamino)-3-hydroxybutanoyl]amino]-3-methoxy-7,10-dimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R,3R)-3-[(2S)-1-[(3R,9S)-4-[(2S)-butan-2-yl]-9-[[(2S,3R)-2-(dimethylamino)-3-hydroxybutanoyl]amino]-3-methoxy-7,10-dimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide
• PubChem CID: 160829530
• Molecular Formula: C46H77N5O9
• Molecular Weight: 844.15 g/mol
• Exact Mass: 843.57
• IUPAC Name: (2R,3R)-3-[(2S)-1-[(3R,9S)-4-[(2S)-butan-2-yl]-9-[[(2S,3R)-2-(dimethylamino)-3-hydroxybutanoyl]amino]-3-methoxy-7,10-dimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide
• SMILES: CC[C@H](C)C(CCC(C)C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)O)N(C)C)C(C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCO1)OC
• InChI: InChI=1S/C46H77N5O9/c1-12-30(4)35(23-22-31(5)42(54)40(29(2)3)48-45(56)41(33(7)52)49(8)9)38(58-10)28-39(53)50-24-18-21-37(50)43(59-11)32(6)44(55)47-36(27-34-19-14-13-15-20-34)46(57)51-25-16-17-26-60-51/h13-15,19-20,29-33,35-38,40-41,43,52H,12,16-18,21-28H2,1-11H3,(H,47,55)(H,48,56)/t30-,31?,32+,33+,35?,36-,37-,38+,40-,41-,43+/m0/s1
• InChIKey: SGPQFRUBSHAZQC-FLHDJXOYSA-N
• XLogP: 4.41
• TPSA: 167.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	844.15
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(2S)-1-[(3R,9S)-4-[(2S)-butan-2-yl]-9-[[(2S,3R)-2-(dimethylamino)-3-hydroxybutanoyl]amino]-3-methoxy-7,10-dimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide?

The IUPAC name of (2R,3R)-3-[(2S)-1-[(3R,9S)-4-[(2S)-butan-2-yl]-9-[[(2S,3R)-2-(dimethylamino)-3-hydroxybutanoyl]amino]-3-methoxy-7,10-dimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide (CID 160829530) is (2R,3R)-3-[(2S)-1-[(3R,9S)-4-[(2S)-butan-2-yl]-9-[[(2S,3R)-2-(dimethylamino)-3-hydroxybutanoyl]amino]-3-methoxy-7,10-dimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide.

What is the SMILES notation for (2R,3R)-3-[(2S)-1-[(3R,9S)-4-[(2S)-butan-2-yl]-9-[[(2S,3R)-2-(dimethylamino)-3-hydroxybutanoyl]amino]-3-methoxy-7,10-dimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide?

The canonical SMILES for (2R,3R)-3-[(2S)-1-[(3R,9S)-4-[(2S)-butan-2-yl]-9-[[(2S,3R)-2-(dimethylamino)-3-hydroxybutanoyl]amino]-3-methoxy-7,10-dimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide is CC[C@H](C)C(CCC(C)C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)O)N(C)C)C(C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCO1)OC.

What is the InChIKey of (2R,3R)-3-[(2S)-1-[(3R,9S)-4-[(2S)-butan-2-yl]-9-[[(2S,3R)-2-(dimethylamino)-3-hydroxybutanoyl]amino]-3-methoxy-7,10-dimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide?

The InChIKey is SGPQFRUBSHAZQC-FLHDJXOYSA-N. The full InChI is InChI=1S/C46H77N5O9/c1-12-30(4)35(23-22-31(5)42(54)40(29(2)3)48-45(56)41(33(7)52)49(8)9)38(58-10)28-39(53)50-24-18-21-37(50)43(59-11)32(6)44(55)47-36(27-34-19-14-13-15-20-34)46(57)51-25-16-17-26-60-51/h13-15,19-20,29-33,35-38,40-41,43,52H,12,16-18,21-28H2,1-11H3,(H,47,55)(H,48,56)/t30-,31?,32+,33+,35?,36-,37-,38+,40-,41-,43+/m0/s1.

What are the key properties of (2R,3R)-3-[(2S)-1-[(3R,9S)-4-[(2S)-butan-2-yl]-9-[[(2S,3R)-2-(dimethylamino)-3-hydroxybutanoyl]amino]-3-methoxy-7,10-dimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide?

(2R,3R)-3-[(2S)-1-[(3R,9S)-4-[(2S)-butan-2-yl]-9-[[(2S,3R)-2-(dimethylamino)-3-hydroxybutanoyl]amino]-3-methoxy-7,10-dimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide has a molecular weight of 844.15 g/mol, XLogP of 4.41, 24 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[(2S)-1-[(3R,9S)-4-[(2S)-butan-2-yl]-9-[[(2S,3R)-2-(dimethylamino)-3-hydroxybutanoyl]amino]-3-methoxy-7,10-dimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide is sourced from PubChem (CID 160829530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).