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

C32H36N6O6 — CID 155564632

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

2-[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide (PubChem CID 155564632) has the molecular formula C32H36N6O6 and a molecular weight of 600.68 g/mol. Its IUPAC name is 2-[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)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-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide
• PubChem CID: 155564632
• Molecular Formula: C32H36N6O6
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.27
• IUPAC Name: 2-[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)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@@H](N)Cc1ccc(O)cc1)c1ccco1
• InChI: InChI=1S/C32H36N6O6/c1-18(29(34)40)28(27-9-6-14-44-27)37-31(42)26(16-21-17-35-25-8-5-4-7-23(21)25)36-30(41)19(2)38(3)32(43)24(33)15-20-10-12-22(39)13-11-20/h4-14,17,19,24,26,28,35,39H,1,15-16,33H2,2-3H3,(H2,34,40)(H,36,41)(H,37,42)/t19-,24+,26+,28?/m1/s1
• InChIKey: NGQDZGVKQZOSOP-DMLANQKZSA-N
• XLogP: 1.81
• TPSA: 196.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	1.81
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-[[(2S)-2-amino-3-(4-hydroxyphenyl)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-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide (CID 155564632) is 2-[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)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-[[(2S)-2-amino-3-(4-hydroxyphenyl)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-[[(2S)-2-amino-3-(4-hydroxyphenyl)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@@H](N)Cc1ccc(O)cc1)c1ccco1.

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

The InChIKey is NGQDZGVKQZOSOP-DMLANQKZSA-N. The full InChI is InChI=1S/C32H36N6O6/c1-18(29(34)40)28(27-9-6-14-44-27)37-31(42)26(16-21-17-35-25-8-5-4-7-23(21)25)36-30(41)19(2)38(3)32(43)24(33)15-20-10-12-22(39)13-11-20/h4-14,17,19,24,26,28,35,39H,1,15-16,33H2,2-3H3,(H2,34,40)(H,36,41)(H,37,42)/t19-,24+,26+,28?/m1/s1.

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

2-[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide has a molecular weight of 600.68 g/mol, XLogP of 1.81, 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-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 155564632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).