2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

C42H46N6O6 — CID 118731877

IUPAC2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(N)=O
InChIInChI=1S/C42H46N6O6/c1-24-18-29(49)19-25(2)32(24)22-33(43)42(54)48-17-16-27-12-6-7-14-31(27)37(48)41(53)47-36(21-28-23-45-34-15-9-8-13-30(28)34)40(52)46-35(38(50)39(44)51)20-26-10-4-3-5-11-26/h3-15,18-19,23,33,35-38,45,49-50H,16-17,20-22,43H2,1-2H3,(H2,44,51)(H,46,52)(H,47,53)/t33-,35-,36-,37?,38-/m0/s1
InChIKeyRIMIBCVRYAMDEW-BWYGESTDSA-N
MW730.87 g/mol
LogP2.79
Rot. Bonds13

About 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 118731877) has the molecular formula C42H46N6O6 and a molecular weight of 730.87 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID118731877
Molecular FormulaC42H46N6O6
Molecular Weight730.87 g/mol
Exact Mass730.35
IUPAC Name2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(N)=O
InChIInChI=1S/C42H46N6O6/c1-24-18-29(49)19-25(2)32(24)22-33(43)42(54)48-17-16-27-12-6-7-14-31(27)37(48)41(53)47-36(21-28-23-45-34-15-9-8-13-30(28)34)40(52)46-35(38(50)39(44)51)20-26-10-4-3-5-11-26/h3-15,18-19,23,33,35-38,45,49-50H,16-17,20-22,43H2,1-2H3,(H2,44,51)(H,46,52)(H,47,53)/t33-,35-,36-,37?,38-/m0/s1
InChIKeyRIMIBCVRYAMDEW-BWYGESTDSA-N
XLogP2.79
TPSA203.87 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.87
LogP ≤ 52.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 118731877) is 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(N)=O.
What is the InChIKey of 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is RIMIBCVRYAMDEW-BWYGESTDSA-N. The full InChI is InChI=1S/C42H46N6O6/c1-24-18-29(49)19-25(2)32(24)22-33(43)42(54)48-17-16-27-12-6-7-14-31(27)37(48)41(53)47-36(21-28-23-45-34-15-9-8-13-30(28)34)40(52)46-35(38(50)39(44)51)20-26-10-4-3-5-11-26/h3-15,18-19,23,33,35-38,45,49-50H,16-17,20-22,43H2,1-2H3,(H2,44,51)(H,46,52)(H,47,53)/t33-,35-,36-,37?,38-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 730.87 g/mol, XLogP of 2.79, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S,3S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 118731877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).