H-Dmt-Tic-NH-CH2-ImidPh

C31H33N5O3 — CID 44451637

IUPAC(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)NCC4=NC=C(N4)C5=CC=CC=C5)N)C)O
InChIInChI=1S/C31H33N5O3/c1-19-12-24(37)13-20(2)25(19)15-26(32)31(39)36-18-23-11-7-6-10-22(23)14-28(36)30(38)34-17-29-33-16-27(35-29)21-8-4-3-5-9-21/h3-13,16,26,28,37H,14-15,17-18,32H2,1-2H3,(H,33,35)(H,34,38)/t26-,28-/m0/s1
InChIKeyLKMAEHUMCHTBER-XCZPVHLTSA-N
MW523.60 g/mol
LogP3.40
Rot. Bonds7

About H-Dmt-Tic-NH-CH2-ImidPh

H-Dmt-Tic-NH-CH2-ImidPh (PubChem CID 44451637) has the molecular formula C31H33N5O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameH-Dmt-Tic-NH-CH2-ImidPh
PubChem CID44451637
Molecular FormulaC31H33N5O3
Molecular Weight523.60 g/mol
Exact Mass523.26
IUPAC Name(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)NCC4=NC=C(N4)C5=CC=CC=C5)N)C)O
InChIInChI=1S/C31H33N5O3/c1-19-12-24(37)13-20(2)25(19)15-26(32)31(39)36-18-23-11-7-6-10-22(23)14-28(36)30(38)34-17-29-33-16-27(35-29)21-8-4-3-5-9-21/h3-13,16,26,28,37H,14-15,17-18,32H2,1-2H3,(H,33,35)(H,34,38)/t26-,28-/m0/s1
InChIKeyLKMAEHUMCHTBER-XCZPVHLTSA-N
XLogP3.40
TPSA124.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity823

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

Ufp-502
CID 10345770
Ufp-512
CID 10918703
H-Dmt-Tic-NH-(S)CH(CH2-COOH)-Bid(N1-Me)
CID 25033949
H-Dmt-Tic-NH-(R)CH(CH2-COOH)-Bid
CID 25033951
H-Dmt-Tic-NH-(R)CH(CH2-COOH)-Bid(N1-Me)
CID 25034016
H-Dmt-Tic-NH-CH2-Imid
CID 44451610
(S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-((S)-2-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl)propan-1-one
CID 9909946
2-Amino-3-(4-hydroxy-phenyl)-1-[3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-propan-1-one
CID 9932852
(S)-2-amino-3-(4-hydroxyphenyl)-1-((S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydroisoquinolin-2(1H)-yl)propan-1-one
CID 11213149
2-Amino-1-[3-(5-bromo-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-phenyl)-propan-1-one
CID 11375776
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-N-propan-2-ylpropanamide
CID 57978865
H-Dmt-Aba-Gly-NH-CH2-Bid
CID 11721803

Frequently Asked Questions

What is the IUPAC name of H-Dmt-Tic-NH-CH2-ImidPh?
The IUPAC name of H-Dmt-Tic-NH-CH2-ImidPh (CID 44451637) is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for H-Dmt-Tic-NH-CH2-ImidPh?
The canonical SMILES for H-Dmt-Tic-NH-CH2-ImidPh is CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)NCC4=NC=C(N4)C5=CC=CC=C5)N)C)O.
What is the InChIKey of H-Dmt-Tic-NH-CH2-ImidPh?
The InChIKey is LKMAEHUMCHTBER-XCZPVHLTSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-19-12-24(37)13-20(2)25(19)15-26(32)31(39)36-18-23-11-7-6-10-22(23)14-28(36)30(38)34-17-29-33-16-27(35-29)21-8-4-3-5-9-21/h3-13,16,26,28,37H,14-15,17-18,32H2,1-2H3,(H,33,35)(H,34,38)/t26-,28-/m0/s1.
What are the key properties of H-Dmt-Tic-NH-CH2-ImidPh?
H-Dmt-Tic-NH-CH2-ImidPh has a molecular weight of 523.60 g/mol, XLogP of 3.40, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for H-Dmt-Tic-NH-CH2-ImidPh is sourced from PubChem (CID 44451637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).