(2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]pentanamide

C24H30Cl4N6O2 — CID 23730383

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]pentanamide
SMILESNC(N)=NCCC[C@H](N)C(=O)N(CCc1ccc(Cl)cc1Cl)CC(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H30Cl4N6O2/c25-17-5-3-15(19(27)12-17)7-10-32-22(35)14-34(11-8-16-4-6-18(26)13-20(16)28)23(36)21(29)2-1-9-33-24(30)31/h3-6,12-13,21H,1-2,7-11,14,29H2,(H,32,35)(H4,30,31,33)/t21-/m0/s1
InChIKeyTYIVCKPBPCBXRJ-NRFANRHFSA-N
MW576.36 g/mol
LogP3.41
Rot. Bonds13

About (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]pentanamide

(2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]pentanamide (PubChem CID 23730383) has the molecular formula C24H30Cl4N6O2 and a molecular weight of 576.36 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]pentanamide
PubChem CID23730383
Molecular FormulaC24H30Cl4N6O2
Molecular Weight576.36 g/mol
Exact Mass574.12
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]pentanamide
SMILESNC(N)=NCCC[C@H](N)C(=O)N(CCc1ccc(Cl)cc1Cl)CC(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H30Cl4N6O2/c25-17-5-3-15(19(27)12-17)7-10-32-22(35)14-34(11-8-16-4-6-18(26)13-20(16)28)23(36)21(29)2-1-9-33-24(30)31/h3-6,12-13,21H,1-2,7-11,14,29H2,(H,32,35)(H4,30,31,33)/t21-/m0/s1
InChIKeyTYIVCKPBPCBXRJ-NRFANRHFSA-N
XLogP3.41
TPSA139.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.36
LogP ≤ 53.41
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]pentanamide?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]pentanamide (CID 23730383) is (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]pentanamide.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]pentanamide?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]pentanamide is NC(N)=NCCC[C@H](N)C(=O)N(CCc1ccc(Cl)cc1Cl)CC(=O)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]pentanamide?
The InChIKey is TYIVCKPBPCBXRJ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30Cl4N6O2/c25-17-5-3-15(19(27)12-17)7-10-32-22(35)14-34(11-8-16-4-6-18(26)13-20(16)28)23(36)21(29)2-1-9-33-24(30)31/h3-6,12-13,21H,1-2,7-11,14,29H2,(H,32,35)(H4,30,31,33)/t21-/m0/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]pentanamide?
(2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]pentanamide has a molecular weight of 576.36 g/mol, XLogP of 3.41, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]pentanamide is sourced from PubChem (CID 23730383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).