N-[1-[[5-(diaminomethylamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide

C20H36N6O3S — CID 78421832

IUPACN-[1-[[5-(diaminomethylamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
SMILESCC(C)CCC(=O)NC(C(=O)NC(CCCNC(N)N)C(=O)c1nccs1)C(C)C
InChIInChI=1S/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)
InChIKeyZXELQWLUDMEUHS-UHFFFAOYSA-N
MW440.61 g/mol
LogP0.96
Rot. Bonds14

About N-[1-[[5-(diaminomethylamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide

N-[1-[[5-(diaminomethylamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide (PubChem CID 78421832) has the molecular formula C20H36N6O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is N-[1-[[5-(diaminomethylamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[1-[[5-(diaminomethylamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
PubChem CID78421832
Molecular FormulaC20H36N6O3S
Molecular Weight440.61 g/mol
Exact Mass440.26
IUPAC NameN-[1-[[5-(diaminomethylamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
SMILESCC(C)CCC(=O)NC(C(=O)NC(CCCNC(N)N)C(=O)c1nccs1)C(C)C
InChIInChI=1S/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)
InChIKeyZXELQWLUDMEUHS-UHFFFAOYSA-N
XLogP0.96
TPSA152.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-(diaminomethylamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide?
The IUPAC name of N-[1-[[5-(diaminomethylamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide (CID 78421832) is N-[1-[[5-(diaminomethylamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide.
What is the SMILES notation for N-[1-[[5-(diaminomethylamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide?
The canonical SMILES for N-[1-[[5-(diaminomethylamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide is CC(C)CCC(=O)NC(C(=O)NC(CCCNC(N)N)C(=O)c1nccs1)C(C)C.
What is the InChIKey of N-[1-[[5-(diaminomethylamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide?
The InChIKey is ZXELQWLUDMEUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27).
What are the key properties of N-[1-[[5-(diaminomethylamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide?
N-[1-[[5-(diaminomethylamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide has a molecular weight of 440.61 g/mol, XLogP of 0.96, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-(diaminomethylamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 78421832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).