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

C44H51N5O8 — CID 11411713

IUPAC(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C44H51N5O8/c1-28-21-34(50)22-29(2)35(28)25-36(45)42(53)49-26-33-18-10-9-17-32(33)24-39(49)41(52)48-38(23-30-13-5-3-6-14-30)40(51)47-37(43(54)55)19-11-12-20-46-44(56)57-27-31-15-7-4-8-16-31/h3-10,13-18,21-22,36-39,50H,11-12,19-20,23-27,45H2,1-2H3,(H,46,56)(H,47,51)(H,48,52)(H,54,55)/t36-,37-,38-,39-/m0/s1
InChIKeyFBNUABHYHZWIRY-GTKRZRNESA-N
MW777.92 g/mol
LogP4.23
Rot. Bonds17

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

(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 11411713) has the molecular formula C44H51N5O8 and a molecular weight of 777.92 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID11411713
Molecular FormulaC44H51N5O8
Molecular Weight777.92 g/mol
Exact Mass777.37
IUPAC Name(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C44H51N5O8/c1-28-21-34(50)22-29(2)35(28)25-36(45)42(53)49-26-33-18-10-9-17-32(33)24-39(49)41(52)48-38(23-30-13-5-3-6-14-30)40(51)47-37(43(54)55)19-11-12-20-46-44(56)57-27-31-15-7-4-8-16-31/h3-10,13-18,21-22,36-39,50H,11-12,19-20,23-27,45H2,1-2H3,(H,46,56)(H,47,51)(H,48,52)(H,54,55)/t36-,37-,38-,39-/m0/s1
InChIKeyFBNUABHYHZWIRY-GTKRZRNESA-N
XLogP4.23
TPSA200.39 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.92
LogP ≤ 54.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic 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-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (CID 11411713) is (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is FBNUABHYHZWIRY-GTKRZRNESA-N. The full InChI is InChI=1S/C44H51N5O8/c1-28-21-34(50)22-29(2)35(28)25-36(45)42(53)49-26-33-18-10-9-17-32(33)24-39(49)41(52)48-38(23-30-13-5-3-6-14-30)40(51)47-37(43(54)55)19-11-12-20-46-44(56)57-27-31-15-7-4-8-16-31/h3-10,13-18,21-22,36-39,50H,11-12,19-20,23-27,45H2,1-2H3,(H,46,56)(H,47,51)(H,48,52)(H,54,55)/t36-,37-,38-,39-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 777.92 g/mol, XLogP of 4.23, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 11411713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).