[4-[(2S)-2-amino-3-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] acetate

C36H40N6O6 — CID 134691696

IUPAC[4-[(2S)-2-amino-3-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIInChI=1S/C36H40N6O6/c1-22(43)48-26-15-13-24(14-16-26)18-28(37)36(47)42-17-7-12-32(42)35(46)41-31(20-25-21-39-29-11-6-5-10-27(25)29)34(45)40-30(33(38)44)19-23-8-3-2-4-9-23/h2-6,8-11,13-16,21,28,30-32,39H,7,12,17-20,37H2,1H3,(H2,38,44)(H,40,45)(H,41,46)/t28-,30-,31-,32-/m0/s1
InChIKeyFZJXLBPFTVVPPQ-MCEBTLFFSA-N
MW652.75 g/mol
LogP1.89
Rot. Bonds13

About [4-[(2S)-2-amino-3-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] acetate

[4-[(2S)-2-amino-3-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] acetate (PubChem CID 134691696) has the molecular formula C36H40N6O6 and a molecular weight of 652.75 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] acetate
PubChem CID134691696
Molecular FormulaC36H40N6O6
Molecular Weight652.75 g/mol
Exact Mass652.30
IUPAC Name[4-[(2S)-2-amino-3-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIInChI=1S/C36H40N6O6/c1-22(43)48-26-15-13-24(14-16-26)18-28(37)36(47)42-17-7-12-32(42)35(46)41-31(20-25-21-39-29-11-6-5-10-27(25)29)34(45)40-30(33(38)44)19-23-8-3-2-4-9-23/h2-6,8-11,13-16,21,28,30-32,39H,7,12,17-20,37H2,1H3,(H2,38,44)(H,40,45)(H,41,46)/t28-,30-,31-,32-/m0/s1
InChIKeyFZJXLBPFTVVPPQ-MCEBTLFFSA-N
XLogP1.89
TPSA189.71 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.75
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(2S)-2-amino-3-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] acetate 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)-1-[(2S)-2-amino-3-(4-hydroxy-3,5-ditritiophenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10699033
1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(1-amino-1-oxopropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 75049690
3-amino-4-[2-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252366
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]butanediamide
CID 10395603
4-amino-2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 19947964
N-[1-[[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 23504568
2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18232121
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10327546
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19999476
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19999495
4-[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-(1H-indol-3-ylmethyl)-4-oxobutanamide
CID 170545312
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18300285

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] acetate?
The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] acetate (CID 134691696) is [4-[(2S)-2-amino-3-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] acetate.
What is the SMILES notation for [4-[(2S)-2-amino-3-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] acetate?
The canonical SMILES for [4-[(2S)-2-amino-3-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] acetate is CC(=O)Oc1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1.
What is the InChIKey of [4-[(2S)-2-amino-3-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] acetate?
The InChIKey is FZJXLBPFTVVPPQ-MCEBTLFFSA-N. The full InChI is InChI=1S/C36H40N6O6/c1-22(43)48-26-15-13-24(14-16-26)18-28(37)36(47)42-17-7-12-32(42)35(46)41-31(20-25-21-39-29-11-6-5-10-27(25)29)34(45)40-30(33(38)44)19-23-8-3-2-4-9-23/h2-6,8-11,13-16,21,28,30-32,39H,7,12,17-20,37H2,1H3,(H2,38,44)(H,40,45)(H,41,46)/t28-,30-,31-,32-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] acetate?
[4-[(2S)-2-amino-3-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] acetate has a molecular weight of 652.75 g/mol, XLogP of 1.89, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] acetate is sourced from PubChem (CID 134691696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).