(3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(benzylamino)-4-oxobutanoic acid

C32H36N4O6 — CID 25034010

IUPAC(3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(benzylamino)-4-oxobutanoic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccccc1
InChIInChI=1S/C32H36N4O6/c1-19-12-24(37)13-20(2)25(19)15-26(33)32(42)36-18-23-11-7-6-10-22(23)14-28(36)31(41)35-27(16-29(38)39)30(40)34-17-21-8-4-3-5-9-21/h3-13,26-28,37H,14-18,33H2,1-2H3,(H,34,40)(H,35,41)(H,38,39)/t26-,27-,28-/m0/s1
InChIKeyRBFLTKCFTXQSNZ-KCHLEUMXSA-N
MW572.66 g/mol
LogP2.11
Rot. Bonds10

About (3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(benzylamino)-4-oxobutanoic acid

(3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(benzylamino)-4-oxobutanoic acid (PubChem CID 25034010) has the molecular formula C32H36N4O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is (3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(benzylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(benzylamino)-4-oxobutanoic acid
PubChem CID25034010
Molecular FormulaC32H36N4O6
Molecular Weight572.66 g/mol
Exact Mass572.26
IUPAC Name(3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(benzylamino)-4-oxobutanoic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccccc1
InChIInChI=1S/C32H36N4O6/c1-19-12-24(37)13-20(2)25(19)15-26(33)32(42)36-18-23-11-7-6-10-22(23)14-28(36)31(41)35-27(16-29(38)39)30(40)34-17-21-8-4-3-5-9-21/h3-13,26-28,37H,14-18,33H2,1-2H3,(H,34,40)(H,35,41)(H,38,39)/t26-,27-,28-/m0/s1
InChIKeyRBFLTKCFTXQSNZ-KCHLEUMXSA-N
XLogP2.11
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 52.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(benzylamino)-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Tyrosyl-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-phenylalanyl-phenylalanine
CID 644210
Jdtic
CID 9956146
TIPPpsi
CID 5311481
H-Dmt-Tic-Gly-NH-Bzl
CID 10864183
H-Dmt-Tic-Gly-NH-Ph
CID 11016572
H-Dmt-Tic-Glu-NH2
CID 11156202
H-2',6'-dimethyltyrosine-Tic-OH
CID 15384271
Dmt-Pro-Mmp-Phe-NH2
CID 16737287
H-Dmt-Tic-Glu-NH-(CH2)5-NH2
CID 44421433
AT-076
CID 91938095
Dmt-Pro-Phe-Phe-NH2
CID 10077295
H-Dmt-Aba-Gly-NH-CH2-Ph
CID 11664525

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(benzylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(benzylamino)-4-oxobutanoic acid (CID 25034010) is (3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(benzylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(benzylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(benzylamino)-4-oxobutanoic acid is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccccc1.
What is the InChIKey of (3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(benzylamino)-4-oxobutanoic acid?
The InChIKey is RBFLTKCFTXQSNZ-KCHLEUMXSA-N. The full InChI is InChI=1S/C32H36N4O6/c1-19-12-24(37)13-20(2)25(19)15-26(33)32(42)36-18-23-11-7-6-10-22(23)14-28(36)31(41)35-27(16-29(38)39)30(40)34-17-21-8-4-3-5-9-21/h3-13,26-28,37H,14-18,33H2,1-2H3,(H,34,40)(H,35,41)(H,38,39)/t26-,27-,28-/m0/s1.
What are the key properties of (3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(benzylamino)-4-oxobutanoic acid?
(3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(benzylamino)-4-oxobutanoic acid has a molecular weight of 572.66 g/mol, XLogP of 2.11, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(benzylamino)-4-oxobutanoic acid is sourced from PubChem (CID 25034010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).