(3S)-2-[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C56H56N6O7 — CID 10328459

IUPAC(3S)-2-[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C56H56N6O7/c57-45(29-37-17-5-1-6-18-37)51(63)59-47(31-39-21-9-3-10-22-39)54(66)61-35-43-27-15-13-25-41(43)33-49(61)53(65)58-46(30-38-19-7-2-8-20-38)52(64)60-48(32-40-23-11-4-12-24-40)55(67)62-36-44-28-16-14-26-42(44)34-50(62)56(68)69/h1-28,45-50H,29-36,57H2,(H,58,65)(H,59,63)(H,60,64)(H,68,69)/t45-,46-,47-,48-,49-,50-/m0/s1
InChIKeyCDDDEILPTTXRJT-SHAHHZNSSA-N
MW925.10 g/mol
LogP4.73
Rot. Bonds17

About (3S)-2-[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10328459) has the molecular formula C56H56N6O7 and a molecular weight of 925.10 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID10328459
Molecular FormulaC56H56N6O7
Molecular Weight925.10 g/mol
Exact Mass924.42
IUPAC Name(3S)-2-[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C56H56N6O7/c57-45(29-37-17-5-1-6-18-37)51(63)59-47(31-39-21-9-3-10-22-39)54(66)61-35-43-27-15-13-25-41(43)33-49(61)53(65)58-46(30-38-19-7-2-8-20-38)52(64)60-48(32-40-23-11-4-12-24-40)55(67)62-36-44-28-16-14-26-42(44)34-50(62)56(68)69/h1-28,45-50H,29-36,57H2,(H,58,65)(H,59,63)(H,60,64)(H,68,69)/t45-,46-,47-,48-,49-,50-/m0/s1
InChIKeyCDDDEILPTTXRJT-SHAHHZNSSA-N
XLogP4.73
TPSA191.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500925.10
LogP ≤ 54.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3S)-2-[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-[[(2R)-2-[[(3R)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 129365054
(3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 174555674
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
(3S)-2-[(2R,3S)-2-amino-3-(4-hydroxyphenyl)butanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 73354621
(3S)-2-[(2S)-2-[[2-[[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[2-[[(2S)-1-[(3S)-3-[[2-[[(2S)-6-amino-1-[(3S)-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 73354723
tert-butyl (2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 10819408
(3S)-2-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 13322094
methyl (3S)-2-[(2S)-2-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 139840383
(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoic acid
CID 175797905
(2S)-2-[[(3S)-2-[(2S)-2-amino-3-[4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoic acid
CID 45484027
methyl (2S)-4-methyl-2-[[(3S)-2-[(2R)-2-methyl-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanoate
CID 157333807
(3R)-2-(2-aminopropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159132

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10328459) is (3S)-2-[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is CDDDEILPTTXRJT-SHAHHZNSSA-N. The full InChI is InChI=1S/C56H56N6O7/c57-45(29-37-17-5-1-6-18-37)51(63)59-47(31-39-21-9-3-10-22-39)54(66)61-35-43-27-15-13-25-41(43)33-49(61)53(65)58-46(30-38-19-7-2-8-20-38)52(64)60-48(32-40-23-11-4-12-24-40)55(67)62-36-44-28-16-14-26-42(44)34-50(62)56(68)69/h1-28,45-50H,29-36,57H2,(H,58,65)(H,59,63)(H,60,64)(H,68,69)/t45-,46-,47-,48-,49-,50-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 925.10 g/mol, XLogP of 4.73, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10328459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).