(2S)-2-[[(3R)-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-(methylamino)-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C43H67N7O8 — CID 167282034

About (2S)-2-[[(3R)-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-(methylamino)-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(3R)-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-(methylamino)-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 167282034) has the molecular formula C43H67N7O8 and a molecular weight of 810.05 g/mol. Its IUPAC name is (2S)-2-[[(3R)-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-(methylamino)-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3R)-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-(methylamino)-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 167282034
• Molecular Formula: C43H67N7O8
• Molecular Weight: 810.05 g/mol
• Exact Mass: 809.51
• IUPAC Name: (2S)-2-[[(3R)-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-(methylamino)-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1[C@H](OC)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)Cc1ccnc(NC)c1
• InChI: InChI=1S/C43H67N7O8/c1-11-28(4)39(49(8)37(52)25-46-42(54)38(27(2)3)48(7)26-31-19-20-45-35(23-31)44-6)34(57-9)24-36(51)50-21-15-18-33(50)40(58-10)29(5)41(53)47-32(43(55)56)22-30-16-13-12-14-17-30/h12-14,16-17,19-20,23,27-29,32-34,38-40H,11,15,18,21-22,24-26H2,1-10H3,(H,44,45)(H,46,54)(H,47,53)(H,55,56)/t28?,29?,32-,33?,34?,38?,39?,40+/m0/s1
• InChIKey: LEVGNDKTTXOZSD-MZFDRNMJSA-N
• XLogP: 3.43
• TPSA: 182.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	810.05
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-(methylamino)-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(3R)-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-(methylamino)-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 167282034) is (2S)-2-[[(3R)-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-(methylamino)-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(3R)-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-(methylamino)-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(3R)-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-(methylamino)-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(C(CC(=O)N1CCCC1[C@H](OC)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)Cc1ccnc(NC)c1.

What is the InChIKey of (2S)-2-[[(3R)-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-(methylamino)-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is LEVGNDKTTXOZSD-MZFDRNMJSA-N. The full InChI is InChI=1S/C43H67N7O8/c1-11-28(4)39(49(8)37(52)25-46-42(54)38(27(2)3)48(7)26-31-19-20-45-35(23-31)44-6)34(57-9)24-36(51)50-21-15-18-33(50)40(58-10)29(5)41(53)47-32(43(55)56)22-30-16-13-12-14-17-30/h12-14,16-17,19-20,23,27-29,32-34,38-40H,11,15,18,21-22,24-26H2,1-10H3,(H,44,45)(H,46,54)(H,47,53)(H,55,56)/t28?,29?,32-,33?,34?,38?,39?,40+/m0/s1.

What are the key properties of (2S)-2-[[(3R)-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-(methylamino)-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(3R)-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-(methylamino)-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 810.05 g/mol, XLogP of 3.43, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3R)-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[2-(methylamino)-4-pyridinyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 167282034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).