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

C41H47N5O5 — CID 25033858

IUPAC(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide
SMILESCC(=O)N[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(N)=O
InChIInChI=1S/C41H47N5O5/c1-29(47)43-34(25-30-17-9-5-10-18-30)39(49)45(3)36(27-32-21-13-7-14-22-32)41(51)46(4)37(28-33-23-15-8-16-24-33)40(50)44(2)35(38(42)48)26-31-19-11-6-12-20-31/h5-24,34-37H,25-28H2,1-4H3,(H2,42,48)(H,43,47)/t34-,35-,36-,37-/m0/s1
InChIKeyQGRWJLSTAFGTJC-BQYLNSIHSA-N
MW689.86 g/mol
LogP3.43
Rot. Bonds16

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

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide (PubChem CID 25033858) has the molecular formula C41H47N5O5 and a molecular weight of 689.86 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide
PubChem CID25033858
Molecular FormulaC41H47N5O5
Molecular Weight689.86 g/mol
Exact Mass689.36
IUPAC Name(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide
SMILESCC(=O)N[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(N)=O
InChIInChI=1S/C41H47N5O5/c1-29(47)43-34(25-30-17-9-5-10-18-30)39(49)45(3)36(27-32-21-13-7-14-22-32)41(51)46(4)37(28-33-23-15-8-16-24-33)40(50)44(2)35(38(42)48)26-31-19-11-6-12-20-31/h5-24,34-37H,25-28H2,1-4H3,(H2,42,48)(H,43,47)/t34-,35-,36-,37-/m0/s1
InChIKeyQGRWJLSTAFGTJC-BQYLNSIHSA-N
XLogP3.43
TPSA133.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.86
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide (CID 25033858) is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide is CC(=O)N[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(N)=O.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide?
The InChIKey is QGRWJLSTAFGTJC-BQYLNSIHSA-N. The full InChI is InChI=1S/C41H47N5O5/c1-29(47)43-34(25-30-17-9-5-10-18-30)39(49)45(3)36(27-32-21-13-7-14-22-32)41(51)46(4)37(28-33-23-15-8-16-24-33)40(50)44(2)35(38(42)48)26-31-19-11-6-12-20-31/h5-24,34-37H,25-28H2,1-4H3,(H2,42,48)(H,43,47)/t34-,35-,36-,37-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide?
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide has a molecular weight of 689.86 g/mol, XLogP of 3.43, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 25033858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).