(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid

C119H133N9O27 — CID 163948704

About (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid

(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid (PubChem CID 163948704) has the molecular formula C119H133N9O27 and a molecular weight of 2121.41 g/mol. Its IUPAC name is (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid
• PubChem CID: 163948704
• Molecular Formula: C119H133N9O27
• Molecular Weight: 2121.41 g/mol
• Exact Mass: 2119.93
• IUPAC Name: (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid
• SMILES: CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3[nH]c4ccccc4c3C=O)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3[nH]c4ccccc4c3CO)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3[nH]c4ccccc4c3N)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3[nH]c4ccccc4c3OC)C(=O)O)cc2)C(OC)C1
• InChI: InChI=1S/2C30H34N2O7.C30H32N2O7.C29H33N3O6/c1-5-39-17-19-15-24(36-2)26(25(16-19)37-3)20-12-10-18(11-13-20)14-23(30(34)35)32-29(33)27-28(38-4)21-8-6-7-9-22(21)31-27;2*1-4-39-17-19-14-25(37-2)27(26(15-19)38-3)20-11-9-18(10-12-20)13-24(30(35)36)32-29(34)28-22(16-33)21-7-5-6-8-23(21)31-28;1-4-38-16-18-14-23(36-2)25(24(15-18)37-3)19-11-9-17(10-12-19)13-22(29(34)35)32-28(33)27-26(30)20-7-5-6-8-21(20)31-27/h6-13,15,23,25,31H,5,14,16-17H2,1-4H3,(H,32,33)(H,34,35);5-12,14,24,26,31,33H,4,13,15-17H2,1-3H3,(H,32,34)(H,35,36);5-12,14,16,24,26,31H,4,13,15,17H2,1-3H3,(H,32,34)(H,35,36);5-12,14,22,24,31H,4,13,15-16,30H2,1-3H3,(H,32,33)(H,34,35)/t23-,25?;2*24-,26?;22-,24?/m0000/s1
• InChIKey: RXKGFCINJRPREA-UBBVPNOFSA-N
• XLogP: 16.23
• TPSA: 512.07 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 47
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2121.41
LogP ≤ 5	16.23
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid?

The IUPAC name of (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid (CID 163948704) is (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid.

What is the SMILES notation for (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid?

The canonical SMILES for (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid is CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3[nH]c4ccccc4c3C=O)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3[nH]c4ccccc4c3CO)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3[nH]c4ccccc4c3N)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3[nH]c4ccccc4c3OC)C(=O)O)cc2)C(OC)C1.

What is the InChIKey of (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid?

The InChIKey is RXKGFCINJRPREA-UBBVPNOFSA-N. The full InChI is InChI=1S/2C30H34N2O7.C30H32N2O7.C29H33N3O6/c1-5-39-17-19-15-24(36-2)26(25(16-19)37-3)20-12-10-18(11-13-20)14-23(30(34)35)32-29(33)27-28(38-4)21-8-6-7-9-22(21)31-27;2*1-4-39-17-19-14-25(37-2)27(26(15-19)38-3)20-11-9-18(10-12-20)13-24(30(35)36)32-29(34)28-22(16-33)21-7-5-6-8-23(21)31-28;1-4-38-16-18-14-23(36-2)25(24(15-18)37-3)19-11-9-17(10-12-19)13-22(29(34)35)32-28(33)27-26(30)20-7-5-6-8-21(20)31-27/h6-13,15,23,25,31H,5,14,16-17H2,1-4H3,(H,32,33)(H,34,35);5-12,14,24,26,31,33H,4,13,15-17H2,1-3H3,(H,32,34)(H,35,36);5-12,14,16,24,26,31H,4,13,15,17H2,1-3H3,(H,32,34)(H,35,36);5-12,14,22,24,31H,4,13,15-16,30H2,1-3H3,(H,32,33)(H,34,35)/t23-,25?;2*24-,26?;22-,24?/m0000/s1.

What are the key properties of (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid?

(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid has a molecular weight of 2121.41 g/mol, XLogP of 16.23, 47 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 163948704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).