(E)-5-amino-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide

C37H49N5O3 — CID 10393978

IUPAC(E)-5-amino-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide
SMILESCN(C(=O)/C=C/CC(C)(C)N)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCCN
InChIInChI=1S/C37H49N5O3/c1-37(2,39)23-13-18-34(43)41(3)33(27-29-19-21-31(22-20-29)30-16-9-6-10-17-30)36(45)42(4)32(26-28-14-7-5-8-15-28)35(44)40-25-12-11-24-38/h5-10,13-22,32-33H,11-12,23-27,38-39H2,1-4H3,(H,40,44)/b18-13+/t32-,33-/m0/s1
InChIKeyGARVGWQHRZRJPU-GFPZKVLASA-N
MW611.83 g/mol
LogP4.33
Rot. Bonds16

About (E)-5-amino-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide

(E)-5-amino-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide (PubChem CID 10393978) has the molecular formula C37H49N5O3 and a molecular weight of 611.83 g/mol. Its IUPAC name is (E)-5-amino-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide.

Molecular Properties

Compound Name(E)-5-amino-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide
PubChem CID10393978
Molecular FormulaC37H49N5O3
Molecular Weight611.83 g/mol
Exact Mass611.38
IUPAC Name(E)-5-amino-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide
SMILESCN(C(=O)/C=C/CC(C)(C)N)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCCN
InChIInChI=1S/C37H49N5O3/c1-37(2,39)23-13-18-34(43)41(3)33(27-29-19-21-31(22-20-29)30-16-9-6-10-17-30)36(45)42(4)32(26-28-14-7-5-8-15-28)35(44)40-25-12-11-24-38/h5-10,13-22,32-33H,11-12,23-27,38-39H2,1-4H3,(H,40,44)/b18-13+/t32-,33-/m0/s1
InChIKeyGARVGWQHRZRJPU-GFPZKVLASA-N
XLogP4.33
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.83
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-amino-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide?
The IUPAC name of (E)-5-amino-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide (CID 10393978) is (E)-5-amino-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide.
What is the SMILES notation for (E)-5-amino-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide?
The canonical SMILES for (E)-5-amino-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide is CN(C(=O)/C=C/CC(C)(C)N)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCCN.
What is the InChIKey of (E)-5-amino-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide?
The InChIKey is GARVGWQHRZRJPU-GFPZKVLASA-N. The full InChI is InChI=1S/C37H49N5O3/c1-37(2,39)23-13-18-34(43)41(3)33(27-29-19-21-31(22-20-29)30-16-9-6-10-17-30)36(45)42(4)32(26-28-14-7-5-8-15-28)35(44)40-25-12-11-24-38/h5-10,13-22,32-33H,11-12,23-27,38-39H2,1-4H3,(H,40,44)/b18-13+/t32-,33-/m0/s1.
What are the key properties of (E)-5-amino-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide?
(E)-5-amino-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide has a molecular weight of 611.83 g/mol, XLogP of 4.33, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-amino-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide is sourced from PubChem (CID 10393978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).