(2S)-5-amino-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]methylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid

C38H53N5O8 — CID 67754087

IUPAC(2S)-5-amino-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]methylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1CN[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)(C)C
InChIInChI=1S/C38H53N5O8/c1-37(2,3)32(40-20-27-19-28(50-23-24-12-8-7-9-13-24)22-42(27)36(49)51-38(4,5)6)34(46)43-21-26-15-11-10-14-25(26)18-30(43)33(45)41-29(35(47)48)16-17-31(39)44/h7-15,27-30,32,40H,16-23H2,1-6H3,(H2,39,44)(H,41,45)(H,47,48)/t27-,28-,29-,30-,32+/m0/s1
InChIKeySOZSJQZRBGAJRM-WRPDIKACSA-N
MW707.87 g/mol
LogP3.37
Rot. Bonds13

About (2S)-5-amino-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]methylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]methylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 67754087) has the molecular formula C38H53N5O8 and a molecular weight of 707.87 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]methylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]methylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid
PubChem CID67754087
Molecular FormulaC38H53N5O8
Molecular Weight707.87 g/mol
Exact Mass707.39
IUPAC Name(2S)-5-amino-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]methylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1CN[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)(C)C
InChIInChI=1S/C38H53N5O8/c1-37(2,3)32(40-20-27-19-28(50-23-24-12-8-7-9-13-24)22-42(27)36(49)51-38(4,5)6)34(46)43-21-26-15-11-10-14-25(26)18-30(43)33(45)41-29(35(47)48)16-17-31(39)44/h7-15,27-30,32,40H,16-23H2,1-6H3,(H2,39,44)(H,41,45)(H,47,48)/t27-,28-,29-,30-,32+/m0/s1
InChIKeySOZSJQZRBGAJRM-WRPDIKACSA-N
XLogP3.37
TPSA180.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.87
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-5-amino-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]methylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic 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

(2S)-5-amino-2-[[(3S)-2-[(2S)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 67754164
(2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid
CID 67802095
(2R)-5-amino-2-[[2-[(2S)-3,3-dimethyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid
CID 139670888
(2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)propylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid
CID 67802177
(2S)-2-[[(3R)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 67845020
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
dimethyl (2S)-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanedioate
CID 44612802
tert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15546995
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
(2S)-5-amino-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid
CID 11466104
tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 6733132
3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
CID 4912149

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]methylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]methylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid (CID 67754087) is (2S)-5-amino-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]methylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]methylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]methylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid is CC(C)(C)OC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1CN[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-5-amino-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]methylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is SOZSJQZRBGAJRM-WRPDIKACSA-N. The full InChI is InChI=1S/C38H53N5O8/c1-37(2,3)32(40-20-27-19-28(50-23-24-12-8-7-9-13-24)22-42(27)36(49)51-38(4,5)6)34(46)43-21-26-15-11-10-14-25(26)18-30(43)33(45)41-29(35(47)48)16-17-31(39)44/h7-15,27-30,32,40H,16-23H2,1-6H3,(H2,39,44)(H,41,45)(H,47,48)/t27-,28-,29-,30-,32+/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]methylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]methylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 707.87 g/mol, XLogP of 3.37, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]methylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67754087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).