(2S)-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-2-(methylamino)-3-phenylpropanamide

C40H47N5O4 — CID 44587593

IUPAC(2S)-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-2-(methylamino)-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(N)=O
InChIInChI=1S/C40H47N5O4/c1-42-33(25-29-17-9-5-10-18-29)38(47)44(3)35(27-31-21-13-7-14-22-31)40(49)45(4)36(28-32-23-15-8-16-24-32)39(48)43(2)34(37(41)46)26-30-19-11-6-12-20-30/h5-24,33-36,42H,25-28H2,1-4H3,(H2,41,46)/t33-,34-,35-,36-/m0/s1
InChIKeyGKOJHXZJAQSEOG-ZYADHFCISA-N
MW661.85 g/mol
LogP3.51
Rot. Bonds16

About (2S)-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-2-(methylamino)-3-phenylpropanamide

(2S)-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-2-(methylamino)-3-phenylpropanamide (PubChem CID 44587593) has the molecular formula C40H47N5O4 and a molecular weight of 661.85 g/mol. Its IUPAC name is (2S)-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-2-(methylamino)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-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-2-(methylamino)-3-phenylpropanamide
PubChem CID44587593
Molecular FormulaC40H47N5O4
Molecular Weight661.85 g/mol
Exact Mass661.36
IUPAC Name(2S)-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-2-(methylamino)-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(N)=O
InChIInChI=1S/C40H47N5O4/c1-42-33(25-29-17-9-5-10-18-29)38(47)44(3)35(27-31-21-13-7-14-22-31)40(49)45(4)36(28-32-23-15-8-16-24-32)39(48)43(2)34(37(41)46)26-30-19-11-6-12-20-30/h5-24,33-36,42H,25-28H2,1-4H3,(H2,41,46)/t33-,34-,35-,36-/m0/s1
InChIKeyGKOJHXZJAQSEOG-ZYADHFCISA-N
XLogP3.51
TPSA116.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.85
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-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-2-(methylamino)-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-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-2-(methylamino)-3-phenylpropanamide?
The IUPAC name of (2S)-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-2-(methylamino)-3-phenylpropanamide (CID 44587593) is (2S)-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-2-(methylamino)-3-phenylpropanamide.
What is the SMILES notation for (2S)-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-2-(methylamino)-3-phenylpropanamide?
The canonical SMILES for (2S)-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-2-(methylamino)-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(N)=O.
What is the InChIKey of (2S)-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-2-(methylamino)-3-phenylpropanamide?
The InChIKey is GKOJHXZJAQSEOG-ZYADHFCISA-N. The full InChI is InChI=1S/C40H47N5O4/c1-42-33(25-29-17-9-5-10-18-29)38(47)44(3)35(27-31-21-13-7-14-22-31)40(49)45(4)36(28-32-23-15-8-16-24-32)39(48)43(2)34(37(41)46)26-30-19-11-6-12-20-30/h5-24,33-36,42H,25-28H2,1-4H3,(H2,41,46)/t33-,34-,35-,36-/m0/s1.
What are the key properties of (2S)-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-2-(methylamino)-3-phenylpropanamide?
(2S)-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-2-(methylamino)-3-phenylpropanamide has a molecular weight of 661.85 g/mol, XLogP of 3.51, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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-2-(methylamino)-3-phenylpropanamide is sourced from PubChem (CID 44587593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).