(2R)-2-amino-3-[2-[[3-[(2R)-2-amino-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]diselanyl]-1H-indol-3-yl]-N-benzylpropanamide

C36H36N6O2Se2 — CID 5328107

IUPAC(2R)-2-amino-3-[2-[[3-[(2R)-2-amino-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]diselanyl]-1H-indol-3-yl]-N-benzylpropanamide
SMILESN[C@H](Cc1c([Se][Se]c2[nH]c3ccccc3c2C[C@@H](N)C(=O)NCc2ccccc2)[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C36H36N6O2Se2/c37-29(33(43)39-21-23-11-3-1-4-12-23)19-27-25-15-7-9-17-31(25)41-35(27)45-46-36-28(26-16-8-10-18-32(26)42-36)20-30(38)34(44)40-22-24-13-5-2-6-14-24/h1-18,29-30,41-42H,19-22,37-38H2,(H,39,43)(H,40,44)/t29-,30-/m1/s1
InChIKeyNHZUIHJUVWDGGV-LOYHVIPDSA-N
MW742.64 g/mol
LogP2.30
Rot. Bonds13

About (2R)-2-amino-3-[2-[[3-[(2R)-2-amino-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]diselanyl]-1H-indol-3-yl]-N-benzylpropanamide

(2R)-2-amino-3-[2-[[3-[(2R)-2-amino-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]diselanyl]-1H-indol-3-yl]-N-benzylpropanamide (PubChem CID 5328107) has the molecular formula C36H36N6O2Se2 and a molecular weight of 742.64 g/mol. Its IUPAC name is (2R)-2-amino-3-[2-[[3-[(2R)-2-amino-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]diselanyl]-1H-indol-3-yl]-N-benzylpropanamide.

Molecular Properties

Compound Name(2R)-2-amino-3-[2-[[3-[(2R)-2-amino-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]diselanyl]-1H-indol-3-yl]-N-benzylpropanamide
PubChem CID5328107
Molecular FormulaC36H36N6O2Se2
Molecular Weight742.64 g/mol
Exact Mass744.12
IUPAC Name(2R)-2-amino-3-[2-[[3-[(2R)-2-amino-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]diselanyl]-1H-indol-3-yl]-N-benzylpropanamide
SMILESN[C@H](Cc1c([Se][Se]c2[nH]c3ccccc3c2C[C@@H](N)C(=O)NCc2ccccc2)[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C36H36N6O2Se2/c37-29(33(43)39-21-23-11-3-1-4-12-23)19-27-25-15-7-9-17-31(25)41-35(27)45-46-36-28(26-16-8-10-18-32(26)42-36)20-30(38)34(44)40-22-24-13-5-2-6-14-24/h1-18,29-30,41-42H,19-22,37-38H2,(H,39,43)(H,40,44)/t29-,30-/m1/s1
InChIKeyNHZUIHJUVWDGGV-LOYHVIPDSA-N
XLogP2.30
TPSA141.82 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.64
LogP ≤ 52.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Macimorelin
CID 9804938
Pralmorelin
CID 6918245
2-Amino-N-benzyl-3-(1H-indol-3-yl)-propionamide
CID 3143286
Brevianamide F
CID 181567
Tryprostatin B
CID 9863281
Demethoxyfumitremorgin C
CID 10337896
c[L-Phe-D-pro-L-Phe-L-trp]
CID 44583372
Pmx-205
CID 6918845
Pmx-53
CID 6918468
H-Aib-D-Trp(2-Me)-D-Trp(2-Me)-NH2
CID 9827407
Deoxybrevianamide E
CID 182203
Cyclo-(L-Trp-L-Trp)
CID 7091706

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[2-[[3-[(2R)-2-amino-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]diselanyl]-1H-indol-3-yl]-N-benzylpropanamide?
The IUPAC name of (2R)-2-amino-3-[2-[[3-[(2R)-2-amino-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]diselanyl]-1H-indol-3-yl]-N-benzylpropanamide (CID 5328107) is (2R)-2-amino-3-[2-[[3-[(2R)-2-amino-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]diselanyl]-1H-indol-3-yl]-N-benzylpropanamide.
What is the SMILES notation for (2R)-2-amino-3-[2-[[3-[(2R)-2-amino-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]diselanyl]-1H-indol-3-yl]-N-benzylpropanamide?
The canonical SMILES for (2R)-2-amino-3-[2-[[3-[(2R)-2-amino-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]diselanyl]-1H-indol-3-yl]-N-benzylpropanamide is N[C@H](Cc1c([Se][Se]c2[nH]c3ccccc3c2C[C@@H](N)C(=O)NCc2ccccc2)[nH]c2ccccc12)C(=O)NCc1ccccc1.
What is the InChIKey of (2R)-2-amino-3-[2-[[3-[(2R)-2-amino-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]diselanyl]-1H-indol-3-yl]-N-benzylpropanamide?
The InChIKey is NHZUIHJUVWDGGV-LOYHVIPDSA-N. The full InChI is InChI=1S/C36H36N6O2Se2/c37-29(33(43)39-21-23-11-3-1-4-12-23)19-27-25-15-7-9-17-31(25)41-35(27)45-46-36-28(26-16-8-10-18-32(26)42-36)20-30(38)34(44)40-22-24-13-5-2-6-14-24/h1-18,29-30,41-42H,19-22,37-38H2,(H,39,43)(H,40,44)/t29-,30-/m1/s1.
What are the key properties of (2R)-2-amino-3-[2-[[3-[(2R)-2-amino-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]diselanyl]-1H-indol-3-yl]-N-benzylpropanamide?
(2R)-2-amino-3-[2-[[3-[(2R)-2-amino-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]diselanyl]-1H-indol-3-yl]-N-benzylpropanamide has a molecular weight of 742.64 g/mol, XLogP of 2.30, 13 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[2-[[3-[(2R)-2-amino-3-(benzylamino)-3-oxopropyl]-1H-indol-2-yl]diselanyl]-1H-indol-3-yl]-N-benzylpropanamide is sourced from PubChem (CID 5328107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).