(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-4-phenylbutanamide

C42H49N5O5 — CID 25034642

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-4-phenylbutanamide
SMILESCC(=O)N[C@@H](CCc1ccccc1)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/C42H49N5O5/c1-30(48)44-35(26-25-31-17-9-5-10-18-31)40(50)46(3)37(28-33-21-13-7-14-22-33)42(52)47(4)38(29-34-23-15-8-16-24-34)41(51)45(2)36(39(43)49)27-32-19-11-6-12-20-32/h5-24,35-38H,25-29H2,1-4H3,(H2,43,49)(H,44,48)/t35-,36-,37-,38-/m0/s1
InChIKeySHMIQRLHAFSACT-ZQWQDMLBSA-N
MW703.88 g/mol
LogP3.82
Rot. Bonds17

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-4-phenylbutanamide

(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-4-phenylbutanamide (PubChem CID 25034642) has the molecular formula C42H49N5O5 and a molecular weight of 703.88 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-4-phenylbutanamide.

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-4-phenylbutanamide
PubChem CID25034642
Molecular FormulaC42H49N5O5
Molecular Weight703.88 g/mol
Exact Mass703.37
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-4-phenylbutanamide
SMILESCC(=O)N[C@@H](CCc1ccccc1)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/C42H49N5O5/c1-30(48)44-35(26-25-31-17-9-5-10-18-31)40(50)46(3)37(28-33-21-13-7-14-22-33)42(52)47(4)38(29-34-23-15-8-16-24-34)41(51)45(2)36(39(43)49)27-32-19-11-6-12-20-32/h5-24,35-38H,25-29H2,1-4H3,(H2,43,49)(H,44,48)/t35-,36-,37-,38-/m0/s1
InChIKeySHMIQRLHAFSACT-ZQWQDMLBSA-N
XLogP3.82
TPSA133.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.88
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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-4-phenylbutanamide with MolForge

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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-4-phenylbutanamide?
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-4-phenylbutanamide (CID 25034642) 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-4-phenylbutanamide.
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-4-phenylbutanamide?
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-4-phenylbutanamide is CC(=O)N[C@@H](CCc1ccccc1)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-4-phenylbutanamide?
The InChIKey is SHMIQRLHAFSACT-ZQWQDMLBSA-N. The full InChI is InChI=1S/C42H49N5O5/c1-30(48)44-35(26-25-31-17-9-5-10-18-31)40(50)46(3)37(28-33-21-13-7-14-22-33)42(52)47(4)38(29-34-23-15-8-16-24-34)41(51)45(2)36(39(43)49)27-32-19-11-6-12-20-32/h5-24,35-38H,25-29H2,1-4H3,(H2,43,49)(H,44,48)/t35-,36-,37-,38-/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-4-phenylbutanamide?
(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-4-phenylbutanamide has a molecular weight of 703.88 g/mol, XLogP of 3.82, 17 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-4-phenylbutanamide is sourced from PubChem (CID 25034642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).