2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetic acid

C25H28N4O5 — CID 44581439

IUPAC2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)O)C1=O
InChIInChI=1S/C25H28N4O5/c1-13-7-15(30)8-14(2)17(13)9-19(26)24(33)28-21-10-18-16-5-3-4-6-20(16)27-22(18)11-29(25(21)34)12-23(31)32/h3-8,19,21,27,30H,9-12,26H2,1-2H3,(H,28,33)(H,31,32)/t19-,21-/m0/s1
InChIKeyCRPZPOFLOPEEFP-FPOVZHCZSA-N
MW464.52 g/mol
LogP1.51
Rot. Bonds6

About 2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetic acid

2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetic acid (PubChem CID 44581439) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetic acid
PubChem CID44581439
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)O)C1=O
InChIInChI=1S/C25H28N4O5/c1-13-7-15(30)8-14(2)17(13)9-19(26)24(33)28-21-10-18-16-5-3-4-6-20(16)27-22(18)11-29(25(21)34)12-23(31)32/h3-8,19,21,27,30H,9-12,26H2,1-2H3,(H,28,33)(H,31,32)/t19-,21-/m0/s1
InChIKeyCRPZPOFLOPEEFP-FPOVZHCZSA-N
XLogP1.51
TPSA148.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetic acid?
The IUPAC name of 2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetic acid (CID 44581439) is 2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetic acid?
The canonical SMILES for 2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetic acid is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)O)C1=O.
What is the InChIKey of 2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetic acid?
The InChIKey is CRPZPOFLOPEEFP-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-13-7-15(30)8-14(2)17(13)9-19(26)24(33)28-21-10-18-16-5-3-4-6-20(16)27-22(18)11-29(25(21)34)12-23(31)32/h3-8,19,21,27,30H,9-12,26H2,1-2H3,(H,28,33)(H,31,32)/t19-,21-/m0/s1.
What are the key properties of 2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetic acid?
2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetic acid has a molecular weight of 464.52 g/mol, XLogP of 1.51, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetic acid is sourced from PubChem (CID 44581439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).