(2S)-2-[[5-[cyclohexyl(phenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C24H32N4O3S — CID 155510486

IUPAC(2S)-2-[[5-[cyclohexyl(phenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)C2CCCCC2)s1)C(=O)O
InChIInChI=1S/C24H32N4O3S/c25-24(26)27-15-7-12-18(23(30)31)28-22(29)20-14-13-19(32-20)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1,3-4,8-9,13-14,17-18,21H,2,5-7,10-12,15H2,(H,28,29)(H,30,31)(H4,25,26,27)/t18-,21?/m0/s1
InChIKeyYWIWDKUPBIGREM-YMXDCFFPSA-N
MW456.61 g/mol
LogP3.70
Rot. Bonds10

About (2S)-2-[[5-[cyclohexyl(phenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[5-[cyclohexyl(phenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 155510486) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is (2S)-2-[[5-[cyclohexyl(phenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[cyclohexyl(phenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID155510486
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name(2S)-2-[[5-[cyclohexyl(phenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)C2CCCCC2)s1)C(=O)O
InChIInChI=1S/C24H32N4O3S/c25-24(26)27-15-7-12-18(23(30)31)28-22(29)20-14-13-19(32-20)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1,3-4,8-9,13-14,17-18,21H,2,5-7,10-12,15H2,(H,28,29)(H,30,31)(H4,25,26,27)/t18-,21?/m0/s1
InChIKeyYWIWDKUPBIGREM-YMXDCFFPSA-N
XLogP3.70
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.70
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-[cyclohexyl(phenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[5-[cyclohexyl(phenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 155510486) is (2S)-2-[[5-[cyclohexyl(phenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[5-[cyclohexyl(phenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[5-[cyclohexyl(phenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)C2CCCCC2)s1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[cyclohexyl(phenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is YWIWDKUPBIGREM-YMXDCFFPSA-N. The full InChI is InChI=1S/C24H32N4O3S/c25-24(26)27-15-7-12-18(23(30)31)28-22(29)20-14-13-19(32-20)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1,3-4,8-9,13-14,17-18,21H,2,5-7,10-12,15H2,(H,28,29)(H,30,31)(H4,25,26,27)/t18-,21?/m0/s1.
What are the key properties of (2S)-2-[[5-[cyclohexyl(phenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[5-[cyclohexyl(phenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 456.61 g/mol, XLogP of 3.70, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[cyclohexyl(phenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 155510486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).