(2R)-6-amino-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]hexanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]propanoic acid;(2S)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-3-(3H-pyrrol-4-yl)propanoic acid

C170H204N14O20 — CID 160914492

About (2R)-6-amino-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]hexanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]propanoic acid;(2S)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-3-(3H-pyrrol-4-yl)propanoic acid

(2R)-6-amino-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]hexanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]propanoic acid;(2S)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-3-(3H-pyrrol-4-yl)propanoic acid (PubChem CID 160914492) has the molecular formula C170H204N14O20 and a molecular weight of 2763.58 g/mol. Its IUPAC name is (2R)-6-amino-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]hexanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]propanoic acid;(2S)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-3-(3H-pyrrol-4-yl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-6-amino-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]hexanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]propanoic acid;(2S)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-3-(3H-pyrrol-4-yl)propanoic acid
• PubChem CID: 160914492
• Molecular Formula: C170H204N14O20
• Molecular Weight: 2763.58 g/mol
• Exact Mass: 2761.54
• IUPAC Name: (2R)-6-amino-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]hexanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]propanoic acid;(2S)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-3-(3H-pyrrol-4-yl)propanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(CC(=O)c4ccc(C(C)C)cc4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)C)cc4)C(=O)N[C@@H](CC4=CN=CC4)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)C)cc4)C(=O)N[C@H](CC(C)C)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)C)cc4)C(=O)N[C@H](CCCCN)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C44H50N4O5.C43H54N4O5.C43H53N3O5.C40H47N3O5/c1-4-5-6-7-8-23-53-39-19-17-34(18-20-39)38-28-46-42(47-29-38)36-11-9-31(10-12-36)24-37(26-41(49)35-15-13-33(14-16-35)30(2)3)43(50)48-40(44(51)52)25-32-21-22-45-27-32;1-4-5-6-7-10-25-52-38-22-20-33(21-23-38)37-28-45-41(46-29-37)35-14-12-31(13-15-35)26-36(42(49)47-39(43(50)51)11-8-9-24-44)27-40(48)34-18-16-32(17-19-34)30(2)3;1-6-7-8-9-10-23-51-38-21-19-33(20-22-38)37-27-44-41(45-28-37)35-13-11-31(12-14-35)25-36(42(48)46-39(43(49)50)24-29(2)3)26-40(47)34-17-15-32(16-18-34)30(4)5;1-5-6-7-8-9-22-48-36-20-18-31(19-21-36)35-25-41-38(42-26-35)33-12-10-29(11-13-33)23-34(39(45)43-28(4)40(46)47)24-37(44)32-16-14-30(15-17-32)27(2)3/h9-20,22,27-30,37,40H,4-8,21,23-26H2,1-3H3,(H,48,50)(H,51,52);12-23,28-30,36,39H,4-11,24-27,44H2,1-3H3,(H,47,49)(H,50,51);11-22,27-30,36,39H,6-10,23-26H2,1-5H3,(H,46,48)(H,49,50);10-21,25-28,34H,5-9,22-24H2,1-4H3,(H,43,45)(H,46,47)/t37-,40+;2*36-,39-;28-,34?/m1111/s1
• InChIKey: SRFLSEBTWXPMPL-FROXAUTASA-N
• XLogP: 35.08
• TPSA: 512.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 80
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2763.58
LogP ≤ 5	35.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]hexanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]propanoic acid;(2S)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-3-(3H-pyrrol-4-yl)propanoic acid?

The IUPAC name of (2R)-6-amino-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]hexanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]propanoic acid;(2S)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-3-(3H-pyrrol-4-yl)propanoic acid (CID 160914492) is (2R)-6-amino-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]hexanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]propanoic acid;(2S)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-3-(3H-pyrrol-4-yl)propanoic acid.

What is the SMILES notation for (2R)-6-amino-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]hexanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]propanoic acid;(2S)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-3-(3H-pyrrol-4-yl)propanoic acid?

The canonical SMILES for (2R)-6-amino-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]hexanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]propanoic acid;(2S)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-3-(3H-pyrrol-4-yl)propanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(CC(=O)c4ccc(C(C)C)cc4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)C)cc4)C(=O)N[C@@H](CC4=CN=CC4)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)C)cc4)C(=O)N[C@H](CC(C)C)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)C)cc4)C(=O)N[C@H](CCCCN)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of (2R)-6-amino-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]hexanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]propanoic acid;(2S)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-3-(3H-pyrrol-4-yl)propanoic acid?

The InChIKey is SRFLSEBTWXPMPL-FROXAUTASA-N. The full InChI is InChI=1S/C44H50N4O5.C43H54N4O5.C43H53N3O5.C40H47N3O5/c1-4-5-6-7-8-23-53-39-19-17-34(18-20-39)38-28-46-42(47-29-38)36-11-9-31(10-12-36)24-37(26-41(49)35-15-13-33(14-16-35)30(2)3)43(50)48-40(44(51)52)25-32-21-22-45-27-32;1-4-5-6-7-10-25-52-38-22-20-33(21-23-38)37-28-45-41(46-29-37)35-14-12-31(13-15-35)26-36(42(49)47-39(43(50)51)11-8-9-24-44)27-40(48)34-18-16-32(17-19-34)30(2)3;1-6-7-8-9-10-23-51-38-21-19-33(20-22-38)37-27-44-41(45-28-37)35-13-11-31(12-14-35)25-36(42(48)46-39(43(49)50)24-29(2)3)26-40(47)34-17-15-32(16-18-34)30(4)5;1-5-6-7-8-9-22-48-36-20-18-31(19-21-36)35-25-41-38(42-26-35)33-12-10-29(11-13-33)23-34(39(45)43-28(4)40(46)47)24-37(44)32-16-14-30(15-17-32)27(2)3/h9-20,22,27-30,37,40H,4-8,21,23-26H2,1-3H3,(H,48,50)(H,51,52);12-23,28-30,36,39H,4-11,24-27,44H2,1-3H3,(H,47,49)(H,50,51);11-22,27-30,36,39H,6-10,23-26H2,1-5H3,(H,46,48)(H,49,50);10-21,25-28,34H,5-9,22-24H2,1-4H3,(H,43,45)(H,46,47)/t37-,40+;2*36-,39-;28-,34?/m1111/s1.

What are the key properties of (2R)-6-amino-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]hexanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]propanoic acid;(2S)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-3-(3H-pyrrol-4-yl)propanoic acid?

(2R)-6-amino-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]hexanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]propanoic acid;(2S)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-3-(3H-pyrrol-4-yl)propanoic acid has a molecular weight of 2763.58 g/mol, XLogP of 35.08, 80 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-amino-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]hexanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]propanoic acid;(2S)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-propan-2-ylphenyl)butanoyl]amino]-3-(3H-pyrrol-4-yl)propanoic acid is sourced from PubChem (CID 160914492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).