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

C27H32N4O5 — CID 44581477

IUPAC2-[(4R)-4-[[(2S)-2-(dimethylamino)-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](C(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)O)C1=O)N(C)C
InChIInChI=1S/C27H32N4O5/c1-15-9-17(32)10-16(2)19(15)12-24(30(3)4)26(35)29-22-11-20-18-7-5-6-8-21(18)28-23(20)13-31(27(22)36)14-25(33)34/h5-10,22,24,28,32H,11-14H2,1-4H3,(H,29,35)(H,33,34)/t22-,24+/m1/s1
InChIKeyXTEHMRJXZGIECL-VWNXMTODSA-N
MW492.58 g/mol
LogP2.12
Rot. Bonds7

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

2-[(4R)-4-[[(2S)-2-(dimethylamino)-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 44581477) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[(4R)-4-[[(2S)-2-(dimethylamino)-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-[(4R)-4-[[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetic acid
PubChem CID44581477
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name2-[(4R)-4-[[(2S)-2-(dimethylamino)-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](C(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)O)C1=O)N(C)C
InChIInChI=1S/C27H32N4O5/c1-15-9-17(32)10-16(2)19(15)12-24(30(3)4)26(35)29-22-11-20-18-7-5-6-8-21(18)28-23(20)13-31(27(22)36)14-25(33)34/h5-10,22,24,28,32H,11-14H2,1-4H3,(H,29,35)(H,33,34)/t22-,24+/m1/s1
InChIKeyXTEHMRJXZGIECL-VWNXMTODSA-N
XLogP2.12
TPSA125.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.12
H-Bond Donors ≤ 54
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-[(4R)-4-[[(2S)-2-(dimethylamino)-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-[(4R)-4-[[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetic acid (CID 44581477) is 2-[(4R)-4-[[(2S)-2-(dimethylamino)-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-[(4R)-4-[[(2S)-2-(dimethylamino)-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-[(4R)-4-[[(2S)-2-(dimethylamino)-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](C(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)O)C1=O)N(C)C.
What is the InChIKey of 2-[(4R)-4-[[(2S)-2-(dimethylamino)-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 XTEHMRJXZGIECL-VWNXMTODSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-15-9-17(32)10-16(2)19(15)12-24(30(3)4)26(35)29-22-11-20-18-7-5-6-8-21(18)28-23(20)13-31(27(22)36)14-25(33)34/h5-10,22,24,28,32H,11-14H2,1-4H3,(H,29,35)(H,33,34)/t22-,24+/m1/s1.
What are the key properties of 2-[(4R)-4-[[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetic acid?
2-[(4R)-4-[[(2S)-2-(dimethylamino)-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 492.58 g/mol, XLogP of 2.12, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[[(2S)-2-(dimethylamino)-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 44581477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).