(2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide

C24H30N6O3 — CID 71456101

IUPAC(2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C24H30N6O3/c25-22(32)20(16-18-10-5-2-6-11-18)30-23(33)19(12-7-15-28-24(26)27)29-21(31)14-13-17-8-3-1-4-9-17/h1-6,8-11,13-14,19-20H,7,12,15-16H2,(H2,25,32)(H,29,31)(H,30,33)(H4,26,27,28)/b14-13+/t19-,20+/m1/s1
InChIKeyRERFEVZFDKAIPE-ICSRWYNCSA-N
MW450.54 g/mol
LogP0.45
Rot. Bonds12

About (2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide

(2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide (PubChem CID 71456101) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide
PubChem CID71456101
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name(2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C24H30N6O3/c25-22(32)20(16-18-10-5-2-6-11-18)30-23(33)19(12-7-15-28-24(26)27)29-21(31)14-13-17-8-3-1-4-9-17/h1-6,8-11,13-14,19-20H,7,12,15-16H2,(H2,25,32)(H,29,31)(H,30,33)(H4,26,27,28)/b14-13+/t19-,20+/m1/s1
InChIKeyRERFEVZFDKAIPE-ICSRWYNCSA-N
XLogP0.45
TPSA165.69 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide?
The IUPAC name of (2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide (CID 71456101) is (2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide?
The canonical SMILES for (2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide?
The InChIKey is RERFEVZFDKAIPE-ICSRWYNCSA-N. The full InChI is InChI=1S/C24H30N6O3/c25-22(32)20(16-18-10-5-2-6-11-18)30-23(33)19(12-7-15-28-24(26)27)29-21(31)14-13-17-8-3-1-4-9-17/h1-6,8-11,13-14,19-20H,7,12,15-16H2,(H2,25,32)(H,29,31)(H,30,33)(H4,26,27,28)/b14-13+/t19-,20+/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide?
(2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide has a molecular weight of 450.54 g/mol, XLogP of 0.45, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide is sourced from PubChem (CID 71456101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).