(2S)-N-methyl-2-(methylamino)-N-[(2S)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide

C48H55N5O4 — CID 122201561

IUPAC(2S)-N-methyl-2-(methylamino)-N-[(2S)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
SMILESCN[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIInChI=1S/C48H55N5O4/c1-49-41(32-37-22-12-6-13-23-37)46(55)52(3)43(34-39-26-16-8-17-27-39)48(57)53(4)44(35-40-28-18-9-19-29-40)47(56)51(2)42(33-38-24-14-7-15-25-38)45(54)50-31-30-36-20-10-5-11-21-36/h5-29,41-44,49H,30-35H2,1-4H3,(H,50,54)/t41-,42-,43-,44-/m0/s1
InChIKeyWURRYCGFBPZLRF-ITMZJIMRSA-N
MW766.00 g/mol
LogP5.39
Rot. Bonds19

About (2S)-N-methyl-2-(methylamino)-N-[(2S)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide

(2S)-N-methyl-2-(methylamino)-N-[(2S)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide (PubChem CID 122201561) has the molecular formula C48H55N5O4 and a molecular weight of 766.00 g/mol. Its IUPAC name is (2S)-N-methyl-2-(methylamino)-N-[(2S)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-methyl-2-(methylamino)-N-[(2S)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
PubChem CID122201561
Molecular FormulaC48H55N5O4
Molecular Weight766.00 g/mol
Exact Mass765.43
IUPAC Name(2S)-N-methyl-2-(methylamino)-N-[(2S)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
SMILESCN[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIInChI=1S/C48H55N5O4/c1-49-41(32-37-22-12-6-13-23-37)46(55)52(3)43(34-39-26-16-8-17-27-39)48(57)53(4)44(35-40-28-18-9-19-29-40)47(56)51(2)42(33-38-24-14-7-15-25-38)45(54)50-31-30-36-20-10-5-11-21-36/h5-29,41-44,49H,30-35H2,1-4H3,(H,50,54)/t41-,42-,43-,44-/m0/s1
InChIKeyWURRYCGFBPZLRF-ITMZJIMRSA-N
XLogP5.39
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.00
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-methyl-2-(methylamino)-N-[(2S)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-2-(methylamino)-N-[(2S)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-N-methyl-2-(methylamino)-N-[(2S)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide (CID 122201561) is (2S)-N-methyl-2-(methylamino)-N-[(2S)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-methyl-2-(methylamino)-N-[(2S)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-methyl-2-(methylamino)-N-[(2S)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide is CN[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1.
What is the InChIKey of (2S)-N-methyl-2-(methylamino)-N-[(2S)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide?
The InChIKey is WURRYCGFBPZLRF-ITMZJIMRSA-N. The full InChI is InChI=1S/C48H55N5O4/c1-49-41(32-37-22-12-6-13-23-37)46(55)52(3)43(34-39-26-16-8-17-27-39)48(57)53(4)44(35-40-28-18-9-19-29-40)47(56)51(2)42(33-38-24-14-7-15-25-38)45(54)50-31-30-36-20-10-5-11-21-36/h5-29,41-44,49H,30-35H2,1-4H3,(H,50,54)/t41-,42-,43-,44-/m0/s1.
What are the key properties of (2S)-N-methyl-2-(methylamino)-N-[(2S)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide?
(2S)-N-methyl-2-(methylamino)-N-[(2S)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide has a molecular weight of 766.00 g/mol, XLogP of 5.39, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-2-(methylamino)-N-[(2S)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 122201561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).