2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2-bromoacetyl)amino]phenyl]propanoic acid

C39H40BrN5O7 — CID 11828788

About 2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2-bromoacetyl)amino]phenyl]propanoic acid

2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2-bromoacetyl)amino]phenyl]propanoic acid (PubChem CID 11828788) has the molecular formula C39H40BrN5O7 and a molecular weight of 770.68 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2-bromoacetyl)amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2-bromoacetyl)amino]phenyl]propanoic acid
• PubChem CID: 11828788
• Molecular Formula: C39H40BrN5O7
• Molecular Weight: 770.68 g/mol
• Exact Mass: 769.21
• IUPAC Name: 2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2-bromoacetyl)amino]phenyl]propanoic acid
• SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccc(NC(=O)CBr)cc1)C(=O)O
• InChI: InChI=1S/C39H40BrN5O7/c40-22-35(47)42-29-14-10-26(11-15-29)20-33(39(51)52)44-36(48)32(19-24-6-2-1-3-7-24)43-37(49)34-21-27-8-4-5-9-28(27)23-45(34)38(50)31(41)18-25-12-16-30(46)17-13-25/h1-17,31-34,46H,18-23,41H2,(H,42,47)(H,43,49)(H,44,48)(H,51,52)/t31-,32-,33?,34-/m0/s1
• InChIKey: VQMBCBNQSJJEQQ-SHROADRVSA-N
• XLogP: 3.09
• TPSA: 191.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.68
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2-bromoacetyl)amino]phenyl]propanoic acid?

The IUPAC name of 2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2-bromoacetyl)amino]phenyl]propanoic acid (CID 11828788) is 2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2-bromoacetyl)amino]phenyl]propanoic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2-bromoacetyl)amino]phenyl]propanoic acid?

The canonical SMILES for 2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2-bromoacetyl)amino]phenyl]propanoic acid is N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccc(NC(=O)CBr)cc1)C(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2-bromoacetyl)amino]phenyl]propanoic acid?

The InChIKey is VQMBCBNQSJJEQQ-SHROADRVSA-N. The full InChI is InChI=1S/C39H40BrN5O7/c40-22-35(47)42-29-14-10-26(11-15-29)20-33(39(51)52)44-36(48)32(19-24-6-2-1-3-7-24)43-37(49)34-21-27-8-4-5-9-28(27)23-45(34)38(50)31(41)18-25-12-16-30(46)17-13-25/h1-17,31-34,46H,18-23,41H2,(H,42,47)(H,43,49)(H,44,48)(H,51,52)/t31-,32-,33?,34-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2-bromoacetyl)amino]phenyl]propanoic acid?

2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2-bromoacetyl)amino]phenyl]propanoic acid has a molecular weight of 770.68 g/mol, XLogP of 3.09, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2-bromoacetyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 11828788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).