(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C54H55N5O6 — CID 45484031

IUPAC(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCc1cc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C54H55N5O6/c1-35-28-44(50(60)56-27-26-37-22-24-41(25-23-37)40-18-10-5-11-19-40)29-36(2)45(35)33-46(55)53(63)59-34-43-21-13-12-20-42(43)32-49(59)52(62)57-47(30-38-14-6-3-7-15-38)51(61)58-48(54(64)65)31-39-16-8-4-9-17-39/h3-25,28-29,46-49H,26-27,30-34,55H2,1-2H3,(H,56,60)(H,57,62)(H,58,61)(H,64,65)/t46-,47-,48-,49-/m0/s1
InChIKeyTXBNLTCHMGKHTE-HVRJTYTESA-N
MW870.06 g/mol
LogP6.31
Rot. Bonds17

About (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 45484031) has the molecular formula C54H55N5O6 and a molecular weight of 870.06 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID45484031
Molecular FormulaC54H55N5O6
Molecular Weight870.06 g/mol
Exact Mass869.42
IUPAC Name(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCc1cc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C54H55N5O6/c1-35-28-44(50(60)56-27-26-37-22-24-41(25-23-37)40-18-10-5-11-19-40)29-36(2)45(35)33-46(55)53(63)59-34-43-21-13-12-20-42(43)32-49(59)52(62)57-47(30-38-14-6-3-7-15-38)51(61)58-48(54(64)65)31-39-16-8-4-9-17-39/h3-25,28-29,46-49H,26-27,30-34,55H2,1-2H3,(H,56,60)(H,57,62)(H,58,61)(H,64,65)/t46-,47-,48-,49-/m0/s1
InChIKeyTXBNLTCHMGKHTE-HVRJTYTESA-N
XLogP6.31
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.06
LogP ≤ 56.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 45484031) is (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is Cc1cc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is TXBNLTCHMGKHTE-HVRJTYTESA-N. The full InChI is InChI=1S/C54H55N5O6/c1-35-28-44(50(60)56-27-26-37-22-24-41(25-23-37)40-18-10-5-11-19-40)29-36(2)45(35)33-46(55)53(63)59-34-43-21-13-12-20-42(43)32-49(59)52(62)57-47(30-38-14-6-3-7-15-38)51(61)58-48(54(64)65)31-39-16-8-4-9-17-39/h3-25,28-29,46-49H,26-27,30-34,55H2,1-2H3,(H,56,60)(H,57,62)(H,58,61)(H,64,65)/t46-,47-,48-,49-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 870.06 g/mol, XLogP of 6.31, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-[2,6-dimethyl-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 45484031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).