2-[[[(2S)-2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide

C₃₄H₄₀N₆O₆ — CID 155514057

About 2-[[[(2S)-2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide

2-[[[(2S)-2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide (PubChem CID 155514057) has the molecular formula C₃₄H₄₀N₆O₆ and a molecular weight of 628.73 g/mol. Its IUPAC name is 2-[[[(2S)-2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[[[(2S)-2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide
• PubChem CID: 155514057
• Molecular Formula: C₃₄H₄₀N₆O₆
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.30
• IUPAC Name: 2-[[[(2S)-2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide
• SMILES: C=C(C(N)=O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N(C)C(=O)C(N)Cc1c(C)cc(O)cc1C)c1ccco1
• InChI: InChI=1S/C34H40N6O6/c1-18-13-23(41)14-19(2)25(18)16-26(35)34(45)40(5)21(4)32(43)38-28(15-22-17-37-27-10-7-6-9-24(22)27)33(44)39-30(20(3)31(36)42)29-11-8-12-46-29/h6-14,17,21,26,28,30,37,41H,3,15-16,35H2,1-2,4-5H3,(H2,36,42)(H,38,43)(H,39,44)/t21-,26?,28+,30?/m1/s1
• InChIKey: RATBBTRECYJTEP-CGYWWSOSSA-N
• XLogP: 2.43
• TPSA: 196.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide?

The IUPAC name of 2-[[[(2S)-2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide (CID 155514057) is 2-[[[(2S)-2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide.

What is the SMILES notation for 2-[[[(2S)-2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide?

The canonical SMILES for 2-[[[(2S)-2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide is C=C(C(N)=O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N(C)C(=O)C(N)Cc1c(C)cc(O)cc1C)c1ccco1.

What is the InChIKey of 2-[[[(2S)-2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide?

The InChIKey is RATBBTRECYJTEP-CGYWWSOSSA-N. The full InChI is InChI=1S/C34H40N6O6/c1-18-13-23(41)14-19(2)25(18)16-26(35)34(45)40(5)21(4)32(43)38-28(15-22-17-37-27-10-7-6-9-24(22)27)33(44)39-30(20(3)31(36)42)29-11-8-12-46-29/h6-14,17,21,26,28,30,37,41H,3,15-16,35H2,1-2,4-5H3,(H2,36,42)(H,38,43)(H,39,44)/t21-,26?,28+,30?/m1/s1.

What are the key properties of 2-[[[(2S)-2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide?

2-[[[(2S)-2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide has a molecular weight of 628.73 g/mol, XLogP of 2.43, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2S)-2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 155514057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155514057 — identifiers, structure, computed properties (public domain)

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