(2S)-2-[[5-[bis(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C24H24Cl2N4O3S — CID 155527368

IUPAC(2S)-2-[[5-[bis(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccc(C(c2cccc(Cl)c2)c2cccc(Cl)c2)s1)C(=O)O
InChIInChI=1S/C24H24Cl2N4O3S/c25-16-6-1-4-14(12-16)21(15-5-2-7-17(26)13-15)19-9-10-20(34-19)22(31)30-18(23(32)33)8-3-11-29-24(27)28/h1-2,4-7,9-10,12-13,18,21H,3,8,11H2,(H,30,31)(H,32,33)(H4,27,28,29)/t18-/m0/s1
InChIKeyJEDLBUCBZDQLMZ-SFHVURJKSA-N
MW519.45 g/mol
LogP4.47
Rot. Bonds10

About (2S)-2-[[5-[bis(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[5-[bis(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 155527368) has the molecular formula C24H24Cl2N4O3S and a molecular weight of 519.45 g/mol. Its IUPAC name is (2S)-2-[[5-[bis(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[bis(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID155527368
Molecular FormulaC24H24Cl2N4O3S
Molecular Weight519.45 g/mol
Exact Mass518.09
IUPAC Name(2S)-2-[[5-[bis(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccc(C(c2cccc(Cl)c2)c2cccc(Cl)c2)s1)C(=O)O
InChIInChI=1S/C24H24Cl2N4O3S/c25-16-6-1-4-14(12-16)21(15-5-2-7-17(26)13-15)19-9-10-20(34-19)22(31)30-18(23(32)33)8-3-11-29-24(27)28/h1-2,4-7,9-10,12-13,18,21H,3,8,11H2,(H,30,31)(H,32,33)(H4,27,28,29)/t18-/m0/s1
InChIKeyJEDLBUCBZDQLMZ-SFHVURJKSA-N
XLogP4.47
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.45
LogP ≤ 54.47
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-[[5-[bis(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[5-[bis(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 155527368) is (2S)-2-[[5-[bis(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[5-[bis(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[5-[bis(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)c1ccc(C(c2cccc(Cl)c2)c2cccc(Cl)c2)s1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[bis(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is JEDLBUCBZDQLMZ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24Cl2N4O3S/c25-16-6-1-4-14(12-16)21(15-5-2-7-17(26)13-15)19-9-10-20(34-19)22(31)30-18(23(32)33)8-3-11-29-24(27)28/h1-2,4-7,9-10,12-13,18,21H,3,8,11H2,(H,30,31)(H,32,33)(H4,27,28,29)/t18-/m0/s1.
What are the key properties of (2S)-2-[[5-[bis(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[5-[bis(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 519.45 g/mol, XLogP of 4.47, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[bis(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 155527368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).