(1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropan-1-olate

C42H72N5O7- — CID 156735241

About (1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropan-1-olate

(1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropan-1-olate (PubChem CID 156735241) has the molecular formula C42H72N5O7- and a molecular weight of 759.07 g/mol. Its IUPAC name is (1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropan-1-olate.

Molecular Properties

• Compound Name: (1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropan-1-olate
• PubChem CID: 156735241
• Molecular Formula: C42H72N5O7-
• Molecular Weight: 759.07 g/mol
• Exact Mass: 758.54
• IUPAC Name: (1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropan-1-olate
• SMILES: CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H]([O-])c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(C)C)C(C)C
• InChI: InChI=1S/C42H72N5O7/c1-15-28(8)37(46(12)42(52)35(25(2)3)44-41(51)36(26(4)5)45(11)27(6)7)33(53-13)24-34(48)47-23-19-22-32(47)39(54-14)29(9)40(50)43-30(10)38(49)31-20-17-16-18-21-31/h16-18,20-21,25-30,32-33,35-39H,15,19,22-24H2,1-14H3,(H,43,50)(H,44,51)/q-1/t28-,29+,30+,32-,33?,35-,36-,37-,38+,39+/m0/s1
• InChIKey: PSABNRWTFYINMG-AOSLRQNCSA-N
• XLogP: 4.02
• TPSA: 143.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	759.07
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropan-1-olate?

The IUPAC name of (1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropan-1-olate (CID 156735241) is (1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropan-1-olate.

What is the SMILES notation for (1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropan-1-olate?

The canonical SMILES for (1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropan-1-olate is CC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H]([O-])c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(C)C)C(C)C.

What is the InChIKey of (1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropan-1-olate?

The InChIKey is PSABNRWTFYINMG-AOSLRQNCSA-N. The full InChI is InChI=1S/C42H72N5O7/c1-15-28(8)37(46(12)42(52)35(25(2)3)44-41(51)36(26(4)5)45(11)27(6)7)33(53-13)24-34(48)47-23-19-22-32(47)39(54-14)29(9)40(50)43-30(10)38(49)31-20-17-16-18-21-31/h16-18,20-21,25-30,32-33,35-39H,15,19,22-24H2,1-14H3,(H,43,50)(H,44,51)/q-1/t28-,29+,30+,32-,33?,35-,36-,37-,38+,39+/m0/s1.

What are the key properties of (1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropan-1-olate?

(1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropan-1-olate has a molecular weight of 759.07 g/mol, XLogP of 4.02, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropan-1-olate is sourced from PubChem (CID 156735241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).