N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1-methylpyridin-1-ium-4-yl)propanamide

C24H33N8O4S+ — CID 59961588

IUPACN-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1-methylpyridin-1-ium-4-yl)propanamide
SMILESC[n+]1ccc(CCC(=O)N[C@H]2CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3)C2=O)cc1
InChIInChI=1S/C24H32N8O4S/c1-31-11-6-16(7-12-31)4-5-19(33)30-18-8-13-32(23(18)36)15-20(34)29-17(3-2-9-28-24(25)26)21(35)22-27-10-14-37-22/h6-7,10-12,14,17-18H,2-5,8-9,13,15H2,1H3,(H5-,25,26,28,29,30,33,34)/p+1/t17-,18-/m0/s1
InChIKeyQSPQJYBKRGAQPA-ROUUACIJSA-O
MW529.65 g/mol
LogP-0.96
Rot. Bonds13

About N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1-methylpyridin-1-ium-4-yl)propanamide

N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1-methylpyridin-1-ium-4-yl)propanamide (PubChem CID 59961588) has the molecular formula C24H33N8O4S+ and a molecular weight of 529.65 g/mol. Its IUPAC name is N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1-methylpyridin-1-ium-4-yl)propanamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1-methylpyridin-1-ium-4-yl)propanamide
PubChem CID59961588
Molecular FormulaC24H33N8O4S+
Molecular Weight529.65 g/mol
Exact Mass529.23
IUPAC NameN-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1-methylpyridin-1-ium-4-yl)propanamide
SMILESC[n+]1ccc(CCC(=O)N[C@H]2CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3)C2=O)cc1
InChIInChI=1S/C24H32N8O4S/c1-31-11-6-16(7-12-31)4-5-19(33)30-18-8-13-32(23(18)36)15-20(34)29-17(3-2-9-28-24(25)26)21(35)22-27-10-14-37-22/h6-7,10-12,14,17-18H,2-5,8-9,13,15H2,1H3,(H5-,25,26,28,29,30,33,34)/p+1/t17-,18-/m0/s1
InChIKeyQSPQJYBKRGAQPA-ROUUACIJSA-O
XLogP-0.96
TPSA176.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1-methylpyridin-1-ium-4-yl)propanamide?
The IUPAC name of N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1-methylpyridin-1-ium-4-yl)propanamide (CID 59961588) is N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1-methylpyridin-1-ium-4-yl)propanamide.
What is the SMILES notation for N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1-methylpyridin-1-ium-4-yl)propanamide?
The canonical SMILES for N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1-methylpyridin-1-ium-4-yl)propanamide is C[n+]1ccc(CCC(=O)N[C@H]2CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3)C2=O)cc1.
What is the InChIKey of N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1-methylpyridin-1-ium-4-yl)propanamide?
The InChIKey is QSPQJYBKRGAQPA-ROUUACIJSA-O. The full InChI is InChI=1S/C24H32N8O4S/c1-31-11-6-16(7-12-31)4-5-19(33)30-18-8-13-32(23(18)36)15-20(34)29-17(3-2-9-28-24(25)26)21(35)22-27-10-14-37-22/h6-7,10-12,14,17-18H,2-5,8-9,13,15H2,1H3,(H5-,25,26,28,29,30,33,34)/p+1/t17-,18-/m0/s1.
What are the key properties of N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1-methylpyridin-1-ium-4-yl)propanamide?
N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1-methylpyridin-1-ium-4-yl)propanamide has a molecular weight of 529.65 g/mol, XLogP of -0.96, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1-methylpyridin-1-ium-4-yl)propanamide is sourced from PubChem (CID 59961588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).