(2S)-5-(diaminomethylideneamino)-2-[[(3,5-dichlorophenyl)methylamino]-[3-oxo-3-(4-phenoxyanilino)propanoyl]amino]pentanoic acid

C28H30Cl2N6O5 — CID 70190433

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[(3,5-dichlorophenyl)methylamino]-[3-oxo-3-(4-phenoxyanilino)propanoyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@@H](C(=O)O)N(NCc1cc(Cl)cc(Cl)c1)C(=O)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H30Cl2N6O5/c29-19-13-18(14-20(30)15-19)17-34-36(24(27(39)40)7-4-12-33-28(31)32)26(38)16-25(37)35-21-8-10-23(11-9-21)41-22-5-2-1-3-6-22/h1-3,5-6,8-11,13-15,24,34H,4,7,12,16-17H2,(H,35,37)(H,39,40)(H4,31,32,33)/t24-/m0/s1
InChIKeyMGCYTAJHWGBUFK-DEOSSOPVSA-N
MW601.49 g/mol
LogP4.15
Rot. Bonds14

About (2S)-5-(diaminomethylideneamino)-2-[[(3,5-dichlorophenyl)methylamino]-[3-oxo-3-(4-phenoxyanilino)propanoyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(3,5-dichlorophenyl)methylamino]-[3-oxo-3-(4-phenoxyanilino)propanoyl]amino]pentanoic acid (PubChem CID 70190433) has the molecular formula C28H30Cl2N6O5 and a molecular weight of 601.49 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(3,5-dichlorophenyl)methylamino]-[3-oxo-3-(4-phenoxyanilino)propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[(3,5-dichlorophenyl)methylamino]-[3-oxo-3-(4-phenoxyanilino)propanoyl]amino]pentanoic acid
PubChem CID70190433
Molecular FormulaC28H30Cl2N6O5
Molecular Weight601.49 g/mol
Exact Mass600.17
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[(3,5-dichlorophenyl)methylamino]-[3-oxo-3-(4-phenoxyanilino)propanoyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@@H](C(=O)O)N(NCc1cc(Cl)cc(Cl)c1)C(=O)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H30Cl2N6O5/c29-19-13-18(14-20(30)15-19)17-34-36(24(27(39)40)7-4-12-33-28(31)32)26(38)16-25(37)35-21-8-10-23(11-9-21)41-22-5-2-1-3-6-22/h1-3,5-6,8-11,13-15,24,34H,4,7,12,16-17H2,(H,35,37)(H,39,40)(H4,31,32,33)/t24-/m0/s1
InChIKeyMGCYTAJHWGBUFK-DEOSSOPVSA-N
XLogP4.15
TPSA172.37 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.49
LogP ≤ 54.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(3,5-dichlorophenyl)methylamino]-[3-oxo-3-(4-phenoxyanilino)propanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(3,5-dichlorophenyl)methylamino]-[3-oxo-3-(4-phenoxyanilino)propanoyl]amino]pentanoic acid (CID 70190433) is (2S)-5-(diaminomethylideneamino)-2-[[(3,5-dichlorophenyl)methylamino]-[3-oxo-3-(4-phenoxyanilino)propanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(3,5-dichlorophenyl)methylamino]-[3-oxo-3-(4-phenoxyanilino)propanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(3,5-dichlorophenyl)methylamino]-[3-oxo-3-(4-phenoxyanilino)propanoyl]amino]pentanoic acid is NC(N)=NCCC[C@@H](C(=O)O)N(NCc1cc(Cl)cc(Cl)c1)C(=O)CC(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(3,5-dichlorophenyl)methylamino]-[3-oxo-3-(4-phenoxyanilino)propanoyl]amino]pentanoic acid?
The InChIKey is MGCYTAJHWGBUFK-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30Cl2N6O5/c29-19-13-18(14-20(30)15-19)17-34-36(24(27(39)40)7-4-12-33-28(31)32)26(38)16-25(37)35-21-8-10-23(11-9-21)41-22-5-2-1-3-6-22/h1-3,5-6,8-11,13-15,24,34H,4,7,12,16-17H2,(H,35,37)(H,39,40)(H4,31,32,33)/t24-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(3,5-dichlorophenyl)methylamino]-[3-oxo-3-(4-phenoxyanilino)propanoyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[(3,5-dichlorophenyl)methylamino]-[3-oxo-3-(4-phenoxyanilino)propanoyl]amino]pentanoic acid has a molecular weight of 601.49 g/mol, XLogP of 4.15, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[(3,5-dichlorophenyl)methylamino]-[3-oxo-3-(4-phenoxyanilino)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 70190433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).