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

C42H46N6O5 — CID 118731881

IUPAC2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-4-amino-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](CC(N)=O)Cc1ccccc1
InChIInChI=1S/C42H46N6O5/c1-25-18-31(49)19-26(2)34(25)23-35(43)42(53)48-17-16-28-12-6-7-14-33(28)39(48)41(52)47-37(21-29-24-45-36-15-9-8-13-32(29)36)40(51)46-30(22-38(44)50)20-27-10-4-3-5-11-27/h3-15,18-19,24,30,35,37,39,45,49H,16-17,20-23,43H2,1-2H3,(H2,44,50)(H,46,51)(H,47,52)/t30-,35-,37-,39?/m0/s1
InChIKeyLGLIWAMCEKIVPO-XXCFNPGJSA-N
MW714.87 g/mol
LogP3.82
Rot. Bonds13

About 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-4-amino-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)-4-amino-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 118731881) has the molecular formula C42H46N6O5 and a molecular weight of 714.87 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-4-amino-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)-4-amino-4-oxo-1-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID118731881
Molecular FormulaC42H46N6O5
Molecular Weight714.87 g/mol
Exact Mass714.35
IUPAC Name2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-4-amino-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](CC(N)=O)Cc1ccccc1
InChIInChI=1S/C42H46N6O5/c1-25-18-31(49)19-26(2)34(25)23-35(43)42(53)48-17-16-28-12-6-7-14-33(28)39(48)41(52)47-37(21-29-24-45-36-15-9-8-13-32(29)36)40(51)46-30(22-38(44)50)20-27-10-4-3-5-11-27/h3-15,18-19,24,30,35,37,39,45,49H,16-17,20-23,43H2,1-2H3,(H2,44,50)(H,46,51)(H,47,52)/t30-,35-,37-,39?/m0/s1
InChIKeyLGLIWAMCEKIVPO-XXCFNPGJSA-N
XLogP3.82
TPSA183.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 53.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-4-amino-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-4-amino-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)-4-amino-4-oxo-1-phenylbutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 118731881) is 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-4-amino-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)-4-amino-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)-4-amino-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](CC(N)=O)Cc1ccccc1.
What is the InChIKey of 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-4-amino-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 LGLIWAMCEKIVPO-XXCFNPGJSA-N. The full InChI is InChI=1S/C42H46N6O5/c1-25-18-31(49)19-26(2)34(25)23-35(43)42(53)48-17-16-28-12-6-7-14-33(28)39(48)41(52)47-37(21-29-24-45-36-15-9-8-13-32(29)36)40(51)46-30(22-38(44)50)20-27-10-4-3-5-11-27/h3-15,18-19,24,30,35,37,39,45,49H,16-17,20-23,43H2,1-2H3,(H2,44,50)(H,46,51)(H,47,52)/t30-,35-,37-,39?/m0/s1.
What are the key properties of 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-4-amino-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)-4-amino-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 714.87 g/mol, XLogP of 3.82, 13 rotatable bonds, 6 hydrogen bond donors, and 6 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)-4-amino-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 118731881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).